Molecule

ID:4516

General Information
Structure
Molecular Formula
C₁₄H₉ClN₂O₂
Molecular Mass
272.68646
Exact Mass
272.03525522
Charge
0
InChI
InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
InChIKey
YDJMWNHJNJVVMM-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)N1C(=O)c2c(C1=O)c(C)ccc2
Isomeric Smiles
c1(C)c2c(C(=O)N(c3cc(Cl)ncc3)C2=O)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6950276
LogD (pH = 7.4)
2.6950283
Log P
2.6950283
Molar Refractivity
72.7395
Polarizability
26.920937
Polar Surface Area
50.27
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.92
LOG S
-2.57
Solubility (Water)
7.37e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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