Molecule

ID:21459

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11)
InChIKey
KKTUQAYCCLMNOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N)N
Isomeric Smiles
c1(c(c(N)ccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
5.515589
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.22550163
LogD (pH = 7.4)
-1.3578756
Log P
0.62297684
Molar Refractivity
42.715
Polarizability
14.970102
Polar Surface Area
89.34
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
References
Bioactivity
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