Molecule

ID:30618

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅ClN₂O₂
Molecular Mass
230.6913
Exact Mass
230.08220541
Charge
0
InChI
InChI=1S/C10H14N2O2.ClH/c13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9;/h1-6H2,(H,11,12)(H,13,14);1H
InChIKey
HTDUNWLWLYAYIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1[nH]nc2c1CCCC2.Cl
Isomeric Smiles
n1[nH]c(c2c1CCCC2)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.2896414
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.18093492
LogD (pH = 7.4)
-1.5455296
Log P
1.2184528
Molar Refractivity
52.7439
Polarizability
19.685577
Polar Surface Area
65.98
Rotatable Bonds
3
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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