Molecule

ID:1673

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄O₂
Molecular Mass
282.29726
Exact Mass
282.11167571
Charge
0
InChI
InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)
InChIKey
ZFCKHJJALHETHG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cc(OC)ccc1O)C(=N)N
Calculated Properties
JChem
Acid pKa
9.079832
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.67063034
LogD (pH = 7.4)
-0.12422396
Log P
1.2901335
Molar Refractivity
100.1867
Polarizability
31.734882
Polar Surface Area
108.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.69
LOG S
-3.6
Solubility (Water)
8.02e-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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