Molecule

ID:70024

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c1-12-9(11)8(10)7-5-3-2-4-6-7;/h2-6,8H,10H2,1H3;1H/t8-;/m1./s1
InChIKey
DTHMTBUWTGVEFG-DDWIOCJRSA-N
Canonic Smiles
COC(=O)[C@@H](c1ccccc1)N.Cl
Isomeric Smiles
C(=O)([C@@H](c1ccccc1)N)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.28306168
LogD (pH = 7.4)
0.85633576
Log P
0.9348479
Molar Refractivity
45.1304
Polarizability
18.136875
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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