Molecule

ID:76343

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O
Molecular Mass
237.68548
Exact Mass
237.0668897
Charge
0
InChI
InChI=1S/C11H11N3O.ClH/c12-7-9-2-1-3-10(6-9)15-11-8-13-4-5-14-11;/h1-6,8H,7,12H2;1H
InChIKey
QODOSEAUQBCGKM-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)Oc1cnccn1.Cl
Isomeric Smiles
n1c(cncc1)Oc1cc(ccc1)CN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2161973
LogD (pH = 7.4)
-1.1835138
Log P
0.7584141
Molar Refractivity
56.7719
Polarizability
22.230286
Polar Surface Area
61.03
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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