Molecule

ID:5254

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
InChIKey
SRSSTOPJERVMRZ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1noc(c1)c1n[nH]cc1
Isomeric Smiles
c1c(c2cc(no2)c2ccccc2)n[nH]c1
Calculated Properties
JChem
Acid pKa
13.63515
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6281219
LogD (pH = 7.4)
2.6281273
Log P
2.6281278
Molar Refractivity
60.5933
Polarizability
25.096405
Polar Surface Area
54.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-2.76
Solubility (Water)
3.64e-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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