Molecule

ID:38118

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄ClNO₂
Molecular Mass
179.64456
Exact Mass
179.07130637
Charge
0
InChI
InChI=1S/C7H13NO2.ClH/c8-5-7(6(9)10)3-1-2-4-7;/h1-5,8H2,(H,9,10);1H
InChIKey
RQZKNSBTUBWVJG-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCC1)C(=O)O.Cl
Isomeric Smiles
C1CCCC1(CN)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.10387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6627022
LogD (pH = 7.4)
-1.6491884
Log P
-1.6491842
Molar Refractivity
37.1781
Polarizability
14.9515705
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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