Molecule

ID:42780

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,1H3
InChIKey
VFHCVVCHWCLHAO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1Cl)n1ccnc1
Isomeric Smiles
c1(c(cc(n2cncc2)cc1)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2855976
LogD (pH = 7.4)
1.8885549
Log P
1.9265
Molar Refractivity
70.8365
Polarizability
23.740688
Polar Surface Area
44.12
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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