Molecule

ID:4785

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₂
Molecular Mass
282.29726
Exact Mass
282.11167571
Charge
0
InChI
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
InChIKey
KJDBLWKTHMHALD-QMMMGPOBSA-N
Canonic Smiles
NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
Isomeric Smiles
[nH]1cccc1[C@H](C)C1=c2cc(ccc2=NC1=O)NC(=O)N
Calculated Properties
JChem
Acid pKa
13.664118
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.13420098
LogD (pH = 7.4)
0.13420111
Log P
0.13420132
Molar Refractivity
80.9154
Polarizability
29.267294
Polar Surface Area
100.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-3.49
Solubility (Water)
9.11e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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