Molecule
ID:27229
General Information
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c1-11-7-8-12(2)14(9-11)17-10-15(18(22)21-19)13-5-3-4-6-16(13)20-17/h3-10H,19H2,1-2H3,(H,21,22)
InChIKey
CPAJVJBXEXSPOH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1cc(C)ccc1C
Isomeric Smiles
c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
14.735236
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.74412
LogD (pH = 7.4)
3.7449727
Log P
3.7449834
Molar Refractivity
88.3884
Polarizability
35.7927
Polar Surface Area
68.01
Rotatable Bonds
2
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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