Molecule

ID:14431

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H11ClN2O3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
InChIKey
BAVAXVWECGBYAN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)Cl)N)CCC(=O)O
Isomeric Smiles
c1(cc(c(cc1)N)Cl)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9333622
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8449676
LogD (pH = 7.4)
-2.4277785
Log P
0.59677553
Molar Refractivity
61.3195
Polarizability
22.532778
Polar Surface Area
92.42
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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