Molecule

ID:46002

General Information

Structure

Molecular Formula

C₉H₁₀ClNO

Molecular Mass

183.6348

Exact Mass

183.04509163

Charge

0

InChI

InChI=1S/C9H10ClNO/c10-8-3-1-2-4-9(8)12-7-5-11-6-7/h1-4,7,11H,5-6H2

InChIKey

UMBZIGKRABBMFL-UHFFFAOYSA-N

Canonic Smiles

Clc1ccccc1OC1CNC1

Isomeric Smiles

N1CC(Oc2c(Cl)cccc2)C1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.8814129

LogD (pH = 7.4)

0.78230906

Log P

1.943458

Molar Refractivity

47.7516

Polarizability

19.212048

Polar Surface Area

21.26

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