Molecule

ID:48705

General Information
Structure
Molecular Formula
C₆H₁₃ClN₂O₂
Molecular Mass
180.63262
Exact Mass
180.06655535
Charge
0
InChI
InChI=1S/C6H12N2O2.ClH/c7-3-6(10)8-2-1-5(9)4-8;/h5,9H,1-4,7H2;1H
InChIKey
UAHJZKUEMZPZOC-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)N1CCC(C1)O.Cl
Isomeric Smiles
N1(C(=O)CN)CC(CC1)O.Cl
Calculated Properties
JChem
Acid pKa
14.827446
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.736859
LogD (pH = 7.4)
-3.0527697
Log P
-2.2489662
Molar Refractivity
36.4779
Polarizability
14.451455
Polar Surface Area
66.56
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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