Molecule

ID:1595

General Information

Structure

MolImage

Molecular Formula

C₉H₉N₃O

Molecular Mass

175.18726

Exact Mass

175.07456192

Charge

0

InChI

InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)

InChIKey

NLLZAHIPYDRNRQ-UHFFFAOYSA-N

Canonic Smiles

Nc1nc(=O)c2c([nH]1)c(C)ccc2

Isomeric Smiles

c1c(C)c2[nH]c(N)nc(=O)c2cc1

Calculated Properties

JChem

Acid pKa

10.000919

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

1.5124805

LogD (pH = 7.4)

1.5261742

Log P

1.5280938

Molar Refractivity

50.7965

Polarizability

18.096838

Polar Surface Area

67.48

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.73

LOG S

-2.2

Solubility (Water)

1.12e+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