Mrv1652305271900012D          

  5  4  0  0  0  0            999 V2000
    0.2847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    0.0000    0.0000 C   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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2573

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

> <INCHI_KEY>
HRPVXLWXLXDGHG-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.0779

> <EXACT_MASS>
71.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.8797619223654936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.273995321

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.699757208503446

> <JCHEM_PKA_STRONGEST_BASIC>
0.0025770974210549413

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.113599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2573

> <NAME>
Acrylamide

> <CAS>
1979-06-01

> <SYNONYMS>
2-Propenamide; 2-Propeneamide; Acrylagel; Acrylic acid amide; Acrylic amide; Aerofloc 3453; Akrylamid; American cyanamid kpam; American Cyanamid P-250; Amid kyseliny akrylove; Amide propenoate; Amide propenoic acid; Aminogen pa; Amresco Acryl-40; Bio-Gel P 2; BioGel P-100; Cyanamer P 250; Cyanamer P 35; Cytame 5; Dow ET 597; Ethylene carboxamide; Ethylenecarboxamide; Flokonit e; Flygtol GB; Gelamide 250; Himoloc SS 200; K-Pam; Magnafloc R 292; Nacolyte 673; Optimum; Polyacrylamide; Polyacrylamide resin; Polyacrylamide solution; Polyhall 27; Polyhall 402; Polystolon; Polystoron; Porisutoron; Praestol 2800; Prop-2-enamide; Propenamide; Propeneamide; Propenoate; Propenoic acid; Propenoic acid amide; Reten 420; Sanpoly A 520; Solvitose 433; Stipix ad; Stokopol D 2624; Sumirez A 17; Sumirez A 27; Sumitex A 1; Superfloc 84; Superfloc 900; Sursolan P 5; Versicol W 11; Vinyl amide

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Amine; Amide; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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