Molecule

ID:27301

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c1-11-3-6-13(7-4-11)17-10-15(18(22)21-19)14-9-12(2)5-8-16(14)20-17/h3-10H,19H2,1-2H3,(H,21,22)
InChIKey
DUFPPBUXIJYYMZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cc(C)cc2)c1ccc(cc1)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)C)ccc(c2)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.85413
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7439752
LogD (pH = 7.4)
3.7449708
Log P
3.7449834
Molar Refractivity
88.3884
Polarizability
35.79028
Polar Surface Area
68.01
Rotatable Bonds
2
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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