Molecule

ID:23976

General Information
Structure
Molecular Formula
C₁₀H₁₂ClNO₄
Molecular Mass
245.65958
Exact Mass
245.04548555
Charge
0
InChI
InChI=1S/C10H11NO4.ClH/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8;/h1-3,7H,4-5,11H2,(H,12,13);1H
InChIKey
LDMXUXCAMZBRKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc2c(c1)OCO2)N.Cl
Isomeric Smiles
C(C(=O)O)C(c1cc2c(OCO2)cc1)N.Cl
Calculated Properties
JChem
Acid pKa
3.1253514
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7670765
LogD (pH = 7.4)
-1.7673732
Log P
-1.7660887
Molar Refractivity
50.7525
Polarizability
20.408916
Polar Surface Area
81.78
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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