Molecule

ID:121461

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-7(15)8(6-12)11-13-9-4-2-3-5-10(9)14-11/h2-5,13-14H,1H3
InChIKey
HILDGRNBKLPHNJ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=c\1/[nH]c2c([nH]1)cccc2)/C(=O)C
Isomeric Smiles
c\1(=C(/C#N)\C(=O)C)/[nH]c2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
14.378198
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2574586
LogD (pH = 7.4)
1.2574584
Log P
1.2574586
Molar Refractivity
69.0753
Polarizability
20.756472
Polar Surface Area
64.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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