Molecule

ID:39905

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO
Molecular Mass
171.6241
Exact Mass
171.04509163
Charge
0
InChI
InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
InChIKey
QPHAZZJNYDEVHL-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)Cl)O
Isomeric Smiles
c1(ccc(cc1)Cl)C(O)CN
Calculated Properties
JChem
Acid pKa
14.085985
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8604277
LogD (pH = 7.4)
-0.6344835
Log P
1.072724
Molar Refractivity
45.2987
Polarizability
18.014194
Polar Surface Area
46.25
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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