Molecule
ID:119693
General Information
Molecular Formula
C₁₆H₁₄N₆O₂
Molecular Mass
322.32136
Exact Mass
322.11782372
Charge
0
InChI
InChI=1S/C16H14N6O2/c23-16(24)12(5-9-6-17-11-4-2-1-3-10(9)11)22-15-13-14(19-7-18-13)20-8-21-15/h1-4,6-8,12,17H,5H2,(H,23,24)(H2,18,19,20,21,22)/t12-/m0/s1
InChIKey
GKAZDIDTEUPDLX-LBPRGKRZSA-N
Canonic Smiles
OC(=O)[C@@H](Nc1ncnc2c1nc[nH]2)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c12c(N[C@H](C(=O)O)Cc3c[nH]c4c3cccc4)ncnc1[nH]cn2
Calculated Properties
JChem
Acid pKa
3.8807194
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.1318436
LogD (pH = 7.4)
-1.6224803
Log P
0.113131516
Molar Refractivity
89.9969
Polarizability
34.1715
Polar Surface Area
119.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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