Mrv1652309042000362D          

 11 10  0  0  0  0            999 V2000
 2499.6543 2499.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9396 2499.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2249 2499.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5099 2499.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7952 2499.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5099 2500.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3690 2499.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0840 2499.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7987 2499.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3690 2500.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6543 2498.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005043

> <DATABASE_NAME>
CDB

> <SMILES>
N[C@@H](CO)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
WOUIMBGNEUWXQG-VKHMYHEASA-N

> <FORMULA>
C5H10N2O4

> <MOLECULAR_WEIGHT>
162.145

> <EXACT_MASS>
162.06405681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.865965330636758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-hydroxypropanamido]acetic acid

> <ALOGPS_LOGP>
-3.29

> <JCHEM_LOGP>
-4.997162398527842

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.921766200065662

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4391069416085016

> <JCHEM_PKA_STRONGEST_BASIC>
7.849670898076614

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
34.844500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-hydroxypropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005043

> <GENERIC_NAME>
Serylglycine

$$$$