Molecule

ID:69265

General Information
Structure
Molecular Formula
C₇H₁₄ClNO₂
Molecular Mass
179.64456
Exact Mass
179.07130637
Charge
0
InChI
InChI=1S/C7H13NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h6,8H,1-5H2,(H,9,10);1H
InChIKey
IMUCGEDHTPKPBM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCCNC1.Cl
Isomeric Smiles
C(=O)(CC1CNCCC1)O.Cl
Calculated Properties
JChem
Acid pKa
4.4966946
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3584287
LogD (pH = 7.4)
-2.325308
Log P
-2.3257992
Molar Refractivity
37.5734
Polarizability
14.9515705
Polar Surface Area
49.33
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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