Molecule

ID:3717

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
InChIKey
UWMXUDUWVFWJPX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1[nH]cc2
Isomeric Smiles
O=c1[nH]cnc2cc[nH]c12
Calculated Properties
JChem
Acid pKa
8.145915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6323944
LogD (pH = 7.4)
-0.6680301
Log P
-0.6318741
Molar Refractivity
32.6746
Polarizability
13.920153
Polar Surface Area
58.64
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.15
LOG S
-1.3
Solubility (Water)
6.82e+00 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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