Molecule

ID:4552

General Information
Structure
Molecular Formula
C₁₃H₁₂N₄O
Molecular Mass
240.26058
Exact Mass
240.10111102
Charge
0
InChI
InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)
InChIKey
UGJXOCBVCWTJFP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1cnc2c(c1)n(C)c(n2)N
Isomeric Smiles
c1c2n(C)c(N)nc2ncc1c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.761768
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5241644
LogD (pH = 7.4)
1.7828662
Log P
1.7894963
Molar Refractivity
70.5719
Polarizability
27.55262
Polar Surface Area
76.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-2.52
Solubility (Water)
7.26e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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