Molecule

ID:1995

General Information

Structure

Molecular Formula

C₆H₆N₄O

Molecular Mass

150.13804

Exact Mass

150.05416083

Charge

0

InChI

InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

InChIKey

LOSIULRWFAEMFL-UHFFFAOYSA-N

Canonic Smiles

Nc1nc2N=CCc2c(=O)[nH]1

Isomeric Smiles

Nc1nc2c(CC=N2)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

9.208927

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-1.0675157

LogD (pH = 7.4)

-1.0703996

Log P

-1.0636046

Molar Refractivity

47.8176

Polarizability

13.958154

Polar Surface Area

79.84

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.22

LOG S

-1.74

Solubility (Water)

2.76e+00 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