Molecule

ID:4105

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKey
WSGURAYTCUVDQL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cn[nH]2
Isomeric Smiles
[O-][N+](=O)c1ccc2[nH]ncc2c1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7622301
LogD (pH = 7.4)
0.7622403
Log P
0.7622404
Molar Refractivity
41.8201
Polarizability
16.211182
Polar Surface Area
68.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
10.531044
ALOGPS 2.1
Log P
1.9
LOG S
-1.53
Solubility (Water)
4.76e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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