Molecule

ID:67643

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₂O₃
Molecular Mass
268.69622
Exact Mass
268.06146997
Charge
0
InChI
InChI=1S/C12H12N2O3.ClH/c13-9(12(16)17)5-7-6-11(15)14-10-4-2-1-3-8(7)10;/h1-4,6,9H,5,13H2,(H,14,15)(H,16,17);1H
InChIKey
MPTXVJCCTVAVNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1cc(=O)[nH]c2c1cccc2)N.Cl
Isomeric Smiles
C(=O)(C(Cc1cc(=O)[nH]c2c1cccc2)N)O.Cl
Calculated Properties
JChem
Acid pKa
1.9499925
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7750176
LogD (pH = 7.4)
-1.7784097
Log P
-1.7750449
Molar Refractivity
63.5783
Polarizability
23.731873
Polar Surface Area
92.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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