Molecule

ID:10245

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
InChIKey
LTNYDSMDSLOMSM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)NCC2
Isomeric Smiles
O=[N+]([O-])c1cc2c(cc1)CCN2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4249697
LogD (pH = 7.4)
1.425885
Log P
1.4258966
Molar Refractivity
45.8819
Polarizability
16.231565
Polar Surface Area
55.17
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.732073
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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