Molecule

ID:1769

General Information

Structure

Molecular Formula

C₃H₆N₂O

Molecular Mass

86.09254

Exact Mass

86.04801282

Charge

0

InChI

InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)

InChIKey

IUMRWGYGZHKZKF-UHFFFAOYSA-N

Canonic Smiles

NC(=O)C(=C)N

Isomeric Smiles

NC(=C)C(=O)N

Calculated Properties

JChem

Acid pKa

16.273321

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-1.4320155

LogD (pH = 7.4)

-1.4298614

Log P

-1.4298339

Molar Refractivity

22.7385

Polarizability

8.392259

Polar Surface Area

69.11

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.22

LOG S

0.45

Solubility (Water)

2.43e+02 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity