Molecule

ID:4708

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O₂
Molecular Mass
243.22146
Exact Mass
243.07562455
Charge
0
InChI
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
InChIKey
DEOJDUHRJBKATO-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2nnn[nH]2)C(=O)c2c1cccc2
Isomeric Smiles
O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
Calculated Properties
JChem
Acid pKa
6.356268
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.71308875
LogD (pH = 7.4)
-0.19572347
Log P
0.76800305
Molar Refractivity
64.9853
Polarizability
22.577433
Polar Surface Area
91.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.36
LOG S
-2.24
Solubility (Water)
1.38e+00 g/l
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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