Molecule

ID:24064

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H10N2O2.ClH/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13;/h1-6,8H,7H2,(H,14,15);1H
InChIKey
YTCNDYWVEAFCMT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1cncc1.Cl
Isomeric Smiles
n1cn(cc1)Cc1cc(C(=O)O)ccc1.Cl
Calculated Properties
JChem
Acid pKa
4.0367627
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6322809
LogD (pH = 7.4)
-0.086893216
Log P
0.6665605
Molar Refractivity
55.7783
Polarizability
20.830257
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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