Molecule

ID:27238

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₂
Molecular Mass
307.34648
Exact Mass
307.1320768
Charge
0
InChI
InChI=1S/C18H17N3O2/c1-2-23-17-10-6-4-8-13(17)16-11-14(18(22)21-19)12-7-3-5-9-15(12)20-16/h3-11H,2,19H2,1H3,(H,21,22)
InChIKey
WHNKEYBKOITBFX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2ccccc2c(c1)C(=O)NN
Isomeric Smiles
c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
14.697818
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9164727
LogD (pH = 7.4)
2.9172673
Log P
2.9172773
Molar Refractivity
89.5178
Polarizability
36.580986
Polar Surface Area
77.24
Rotatable Bonds
4
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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