Molecule

ID:121843

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4H2,1-3H3
InChIKey
SRKVJDYNPSMHJM-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc(c1C)CCl
Isomeric Smiles
c1(c(c(cnc1CCl)C)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3426785
LogD (pH = 7.4)
2.236542
Log P
2.293459
Molar Refractivity
49.7914
Polarizability
19.144737
Polar Surface Area
22.12
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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