Molecule

ID:13433

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H11NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-4,8H,5-6,10H2;1H
InChIKey
VLQHTBMTNLHCAE-UHFFFAOYSA-N
Canonic Smiles
NCC1Cc2c(O1)cccc2.Cl
Isomeric Smiles
c1cc2c(cc1)CC(O2)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8472468
LogD (pH = 7.4)
-0.7619287
Log P
1.1182463
Molar Refractivity
43.4508
Polarizability
17.25319
Polar Surface Area
35.25
Rotatable Bonds
1
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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