Molecule

ID:10678

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClO
Molecular Mass
170.63604
Exact Mass
170.04984265
Charge
0
InChI
InChI=1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
InChIKey
ZHBIWFGGIKFSHZ-UHFFFAOYSA-N
Canonic Smiles
OCCCc1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)CCCO)Cl
Calculated Properties
JChem
Acid pKa
15.963386
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5431707
LogD (pH = 7.4)
2.5431707
Log P
2.5431707
Molar Refractivity
47.0347
Polarizability
18.251648
Polar Surface Area
20.23
Rotatable Bonds
3
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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