Molecule

ID:63594

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO
Molecular Mass
161.62928
Exact Mass
161.06074169
Charge
0
InChI
InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H/t5-,6+;
InChIKey
MZQWQFWRSDNBPV-KNCHESJLSA-N
Canonic Smiles
O=C1C[C@@H]2CC[C@H](C1)N2.Cl
Isomeric Smiles
Cl.[C@@H]12CC[C@@H](N1)CC(=O)C2
Calculated Properties
JChem
Acid pKa
18.096632
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.9155667
LogD (pH = 7.4)
-2.4433835
Log P
0.31541646
Molar Refractivity
34.0502
Polarizability
13.764601
Polar Surface Area
29.1
Rotatable Bonds
0
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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