Molecule

ID:45370

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-2-15-6-10(14)13-9-4-3-7(12)5-8(9)11/h3-5H,2,6,12H2,1H3,(H,13,14)
InChIKey
YJVBSZTXMQKJET-UHFFFAOYSA-N
Canonic Smiles
CCOCC(=O)Nc1ccc(cc1Cl)N
Isomeric Smiles
N(c1c(cc(N)cc1)Cl)C(=O)COCC
Calculated Properties
JChem
Acid pKa
12.592034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1664073
LogD (pH = 7.4)
1.168729
Log P
1.1687614
Molar Refractivity
61.6282
Polarizability
22.646143
Polar Surface Area
64.35
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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