Mrv0541 05041400242D          

 13 12  0  0  1  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.8414    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  8  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
  3 13  1  1  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <DATABASE_ID>
CHEM004158

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(COC(=O)C=[N+]=[N-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1

> <INCHI_KEY>
MZZGOOYMKKIOOX-VKHMYHEASA-N

> <FORMULA>
C5H7N3O4

> <MOLECULAR_WEIGHT>
173.1268

> <EXACT_MASS>
173.043655727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.60259450580141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(2-diazoacetyl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-4.60003307229755

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.993470892540156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.554880503573027

> <JCHEM_PKA_STRONGEST_BASIC>
8.375878169132827

> <JCHEM_POLAR_SURFACE_AREA>
106.69000000000001

> <JCHEM_REFRACTIVITY>
34.74880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azaserine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azaserine

> <CAS>
115-02-6

> <SYNONYMS>
(2S)-2-amino-3-[(2-diazoacetyl)oxy]propanoic acid

$$$$