Molecule

ID:24985

General Information

Structure

Molecular Formula

C₇H₉ClN₂O

Molecular Mass

172.61216

Exact Mass

172.0403406

Charge

0

InChI

InChI=1S/C7H9ClN2O/c1-5(2)11-7-4-3-6(8)9-10-7/h3-5H,1-2H3

InChIKey

NHMXJNVELORMBG-UHFFFAOYSA-N

Canonic Smiles

CC(Oc1ccc(nn1)Cl)C

Isomeric Smiles

n1nc(Cl)ccc1OC(C)C

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.8101945

LogD (pH = 7.4)

1.8101945

Log P

1.8101945

Molar Refractivity

45.5746

Polarizability

16.737165

Polar Surface Area

35.01

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