Molecule

ID:20128

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO
Molecular Mass
235.70936
Exact Mass
235.07639175
Charge
0
InChI
InChI=1S/C13H13NO.ClH/c1-10-4-2-3-5-13(10)15-12-8-6-11(14)7-9-12;/h2-9H,14H2,1H3;1H
InChIKey
XRKANFQZAGDYRQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ccccc1C.Cl
Isomeric Smiles
c1(Oc2ccc(N)cc2)c(C)cccc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1252284
LogD (pH = 7.4)
3.1575994
Log P
3.1580284
Molar Refractivity
62.0404
Polarizability
23.589384
Polar Surface Area
35.25
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
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