Molecule

ID:40396

General Information

Structure

Molecular Formula

C₆H₇ClN₄O

Molecular Mass

186.59898

Exact Mass

186.03083854

Charge

0

InChI

InChI=1S/C6H7ClN4O/c7-4-2-1-3-5(9-4)10-11-6(8)12/h1-3H,(H,9,10)(H3,8,11,12)

InChIKey

AZWPRMQNMVYBJE-UHFFFAOYSA-N

Canonic Smiles

NC(=O)NNc1cccc(n1)Cl

Isomeric Smiles

n1c(NNC(=O)N)cccc1Cl

Calculated Properties

JChem

Acid pKa

11.2678385

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

0.9393597

LogD (pH = 7.4)

0.9393241

Log P

0.9393762

Molar Refractivity

46.8459

Polarizability

16.803665

Polar Surface Area

80.04

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity