Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3724

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

> <INCHI_KEY>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.417210188869682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitropropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.2654693123333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.912571711930665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300674323998965

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
23.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropionic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3724

> <NAME>
Bovinocidin

> <CAS>
504-88-1

> <SYNONYMS>
3-Nitro-1-propionate; 3-Nitro-Propanoic acid; 3-Nitro-Propionic acid; 3-Nitropropanoate; 3-Nitropropionate; 3-Nitropropionic acid; 3-Nitropropionic acid, 8CI; 3-NP acid; 3-NPA; 504-88-1 (FREE ACID); beta -nitropropionic acid; beta-Nitropropanoate; beta-Nitropropanoic acid; beta-Nitropropionic acid; BNP; Hiptagenic acid; Nitropropionic acid, beta; NSC 64266; Propanoic acid, 3-nitro- (9CI)

> <TYPES>
Organic Compound; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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