Molecule

ID:24036

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂
Molecular Mass
204.65402
Exact Mass
204.06655535
Charge
0
InChI
InChI=1S/C8H12N2O2.ClH/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H
InChIKey
CQVSGTHOHRVNKW-UHFFFAOYSA-N
Canonic Smiles
CCc1nccn1CCC(=O)O.Cl
Isomeric Smiles
n1(c(ncc1)CC)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.326365
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6660998
LogD (pH = 7.4)
-1.0679896
Log P
-0.69460493
Molar Refractivity
43.7611
Polarizability
16.823467
Polar Surface Area
55.12
Rotatable Bonds
4
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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