Molecule

ID:76685

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₅O₂
Molecular Mass
323.34918
Exact Mass
323.13822481
Charge
0
InChI
InChI=1S/C17H17N5O2/c1-24-14-10-6-5-9-13(14)19-17(23)15-16(18)22(21-20-15)11-12-7-3-2-4-8-12/h2-10H,11,18H2,1H3,(H,19,23)
InChIKey
SJFZNJOAXAINKP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)c1nnn(c1N)Cc1ccccc1
Isomeric Smiles
n1nn(Cc2ccccc2)c(c1C(=O)Nc1c(cccc1)OC)N
Calculated Properties
JChem
Acid pKa
9.76404
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9751074
LogD (pH = 7.4)
2.9733515
Log P
2.975132
Molar Refractivity
103.5094
Polarizability
33.896988
Polar Surface Area
95.06
Rotatable Bonds
5
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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