Molecule

ID:52864

General Information

Structure

Molecular Formula

C₇H₅N₃O

Molecular Mass

147.1341

Exact Mass

147.0432618

Charge

0

InChI

InChI=1S/C7H5N3O/c11-5-6-4-10-2-1-8-3-7(10)9-6/h1-5H

InChIKey

YJBCAVPRXDSHGZ-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cn2c(n1)cncc2

Isomeric Smiles

c1cn2c(cn1)nc(c2)C=O

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-0.07114621

LogD (pH = 7.4)

-0.07107841

Log P

-0.07107755

Molar Refractivity

39.9783

Polarizability

14.331015

Polar Surface Area

47.26

Rotatable Bonds

1

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