Molecule

ID:55701

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClN₂O₂
Molecular Mass
302.7555
Exact Mass
302.08220541
Charge
0
InChI
InChI=1S/C16H14N2O2.ClH/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(9-7-12)16(19)20;/h2-9H,10H2,1H3,(H,19,20);1H
InChIKey
MTSVVGYWJBKATJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1c(C)nc2c1cccc2.Cl
Isomeric Smiles
c1(nc2c(n1Cc1ccc(cc1)C(=O)O)cccc2)C.Cl
Calculated Properties
JChem
Acid pKa
4.1544046
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4127295
LogD (pH = 7.4)
0.2775996
Log P
1.4771848
Molar Refractivity
76.1747
Polarizability
30.090769
Polar Surface Area
55.12
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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