Molecule
ID:27230
General Information
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c1-2-12-7-9-13(10-8-12)17-11-15(18(22)21-19)14-5-3-4-6-16(14)20-17/h3-11H,2,19H2,1H3,(H,21,22)
InChIKey
QVFAYSYOCMHZHX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)CC
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)CC)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.738916
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6751904
LogD (pH = 7.4)
3.6761189
Log P
3.6761308
Molar Refractivity
87.9482
Polarizability
35.873566
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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