Molecule

ID:55528

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClNO₂
Molecular Mass
191.65526
Exact Mass
191.07130637
Charge
0
InChI
InChI=1S/C8H13NO2.ClH/c10-7(11)6-5-8(6)1-3-9-4-2-8;/h6,9H,1-5H2,(H,10,11);1H
InChIKey
VFEIJLDQEVDHOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC21CCNCC2.Cl
Isomeric Smiles
C12(C(C1)C(=O)O)CCNCC2.Cl
Calculated Properties
JChem
Acid pKa
4.3245263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4909735
LogD (pH = 7.4)
-2.4685571
Log P
-2.4687347
Molar Refractivity
40.2968
Polarizability
16.067627
Polar Surface Area
49.33
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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