Molecule

ID:76683

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₅O
Molecular Mass
307.34978
Exact Mass
307.14331019
Charge
0
InChI
InChI=1S/C17H17N5O/c18-16-15(17(23)19-11-13-7-3-1-4-8-13)20-21-22(16)12-14-9-5-2-6-10-14/h1-10H,11-12,18H2,(H,19,23)
InChIKey
GZIMZFHMSLGJTE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnn(c1N)Cc1ccccc1)NCc1ccccc1
Isomeric Smiles
n1(nnc(c1N)C(=O)NCc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.571835
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8397057
LogD (pH = 7.4)
2.8397076
Log P
2.839708
Molar Refractivity
100.1004
Polarizability
33.024593
Polar Surface Area
85.83
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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