Molecule

ID:74635

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O
Molecular Mass
279.33638
Exact Mass
279.13716218
Charge
0
InChI
InChI=1S/C17H17N3O/c18-17(20-19-14-16-10-5-2-6-11-16)21-13-7-12-15-8-3-1-4-9-15/h1-12,14H,13H2,(H2,18,20)
InChIKey
PMNLGKLHMQHPAB-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\N=C\c1ccccc1)/OC/C=C/c1ccccc1
Isomeric Smiles
N(=C(\N)/OC/C=C/c1ccccc1)\N=C\c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7014604
LogD (pH = 7.4)
3.701995
Log P
3.7020018
Molar Refractivity
86.5679
Polarizability
32.252758
Polar Surface Area
59.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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