Molecule

ID:2034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O
Molecular Mass
252.27128
Exact Mass
252.10111102
Charge
0
InChI
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
InChIKey
URJKRCBBKTXOHS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1nc2c([nH]1)cc(cc2)C(=N)N
Isomeric Smiles
c1(ccc2c(c1)[nH]c(n2)c1ccccc1O)C(=N)N
Calculated Properties
JChem
Acid pKa
9.091865
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.54108936
LogD (pH = 7.4)
0.02726351
Log P
1.4467351
Molar Refractivity
93.7235
Polarizability
29.240446
Polar Surface Area
98.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-3.55
Solubility (Water)
8.14e-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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