Molecule

ID:17474

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅O₂
Molecular Mass
219.20006
Exact Mass
219.07562455
Charge
0
InChI
InChI=1S/C9H9N5O2/c15-9(16)5-11-7-1-2-8(13-12-7)14-4-3-10-6-14/h1-4,6H,5H2,(H,11,12)(H,15,16)
InChIKey
KRBKRMJLTMNOGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ccc(nn1)n1cncc1
Isomeric Smiles
c1(n2ccnc2)ccc(nn1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.232083
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.179917
LogD (pH = 7.4)
-3.2336195
Log P
-2.1646807
Molar Refractivity
68.6182
Polarizability
20.40326
Polar Surface Area
92.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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