Molecule

ID:69417

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-7(11)6-4-5-2-1-3-9(5)8-6/h4H,1-3H2,(H,10,11)
InChIKey
CSOYACNIOQHFQZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)CCC2
Isomeric Smiles
n1n2c(cc1C(=O)O)CCC2
Calculated Properties
JChem
Acid pKa
3.1747875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6102121
LogD (pH = 7.4)
-2.757103
Log P
0.69308996
Molar Refractivity
49.7877
Polarizability
14.196534
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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References
Bioactivity
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