Molecule

ID:37016

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₆O₂
Molecular Mass
376.4118
Exact Mass
376.16477391
Charge
0
InChI
InChI=1S/C20H20N6O2/c21-13-5-7-17(15(23)9-13)25-19(27)11-1-2-12(4-3-11)20(28)26-18-8-6-14(22)10-16(18)24/h1-10H,21-24H2,(H,25,27)(H,26,28)
InChIKey
QEOFJTOVANPUHC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1N)N
Isomeric Smiles
c1c(ccc(c1)C(=O)Nc1c(cc(cc1)N)N)C(=O)Nc1c(cc(cc1)N)N
Calculated Properties
JChem
Acid pKa
11.978451
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
0.7774532
LogD (pH = 7.4)
0.8404665
Log P
0.84131163
Molar Refractivity
115.9266
Polarizability
40.108128
Polar Surface Area
162.28
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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