Molecule

ID:40561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H9NO3.ClH/c11-7-3-8(12)6-2-10-9(1-5(6)7)13-4-14-10;/h1-2,7H,3-4,11H2;1H
InChIKey
MGGDDVHCXUSHOV-UHFFFAOYSA-N
Canonic Smiles
NC1CC(=O)c2c1cc1OCOc1c2.Cl
Isomeric Smiles
c12c(cc3c(c2)OCO3)C(CC1=O)N.Cl
Calculated Properties
JChem
Acid pKa
15.135029
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.577654
LogD (pH = 7.4)
-1.1566242
Log P
0.27800408
Molar Refractivity
48.5116
Polarizability
19.18523
Polar Surface Area
61.55
Rotatable Bonds
0
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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