Molecule

ID:2141

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₂
Molecular Mass
282.29726
Exact Mass
282.11167571
Charge
0
InChI
InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
InChIKey
CPZJZAIZIMCJRC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N
Isomeric Smiles
c12c(c(nc(n1)N)N)c(ccc2)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.48145
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8641905
LogD (pH = 7.4)
2.1413498
Log P
2.38307
Molar Refractivity
81.1648
Polarizability
31.163557
Polar Surface Area
96.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.46
LOG S
-2.91
Solubility (Water)
3.47e-01 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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