Molecule

ID:50584

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO
Molecular Mass
157.59752
Exact Mass
157.02944156
Charge
0
InChI
InChI=1S/C7H8ClNO/c1-5-2-6(4-10)7(8)9-3-5/h2-3,10H,4H2,1H3
InChIKey
ZKCWUUTWVUVPKI-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(C)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)CO)Cl)C
Calculated Properties
JChem
Acid pKa
14.463749
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3258424
LogD (pH = 7.4)
1.3258665
Log P
1.3258668
Molar Refractivity
41.6243
Polarizability
15.603567
Polar Surface Area
33.12
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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