Molecule

ID:67585

General Information

Structure

MolImage

Molecular Formula

C₆H₄ClN₃

Molecular Mass

153.56906

Exact Mass

153.00937482

Charge

0

InChI

InChI=1S/C6H4ClN3/c7-6-2-1-4-5(9-6)3-8-10-4/h1-3H,(H,8,10)

InChIKey

PYZUYYOYVZFJGX-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(n1)cn[nH]2

Isomeric Smiles

c12c(ccc(n1)Cl)[nH]nc2

Calculated Properties

JChem

Acid pKa

11.670361

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.288698

LogD (pH = 7.4)

1.2886846

Log P

1.2887075

Molar Refractivity

39.4103

Polarizability

15.675545

Polar Surface Area

41.57

Rotatable Bonds

0

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