Molecule

ID:72020

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O
Molecular Mass
275.73346
Exact Mass
275.08253976
Charge
0
InChI
InChI=1S/C14H13N3O.ClH/c1-16-10-11-4-6-13(7-5-11)18-14-12(9-15)3-2-8-17-14;/h2-8,16H,10H2,1H3;1H
InChIKey
MSFGBWMPKZBUFS-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)Oc1ncccc1C#N.Cl
Isomeric Smiles
n1c(c(C#N)ccc1)Oc1ccc(cc1)CNC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9124942
LogD (pH = 7.4)
0.1589095
Log P
2.264763
Molar Refractivity
69.425
Polarizability
26.803692
Polar Surface Area
57.94
Rotatable Bonds
4
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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