Molecule

ID:43720

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-7-8-1-3-9(4-2-8)13-6-5-12-10(13)14/h1-4H,5-6H2,(H,12,14)
InChIKey
IPGJCVAKBVQPGF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N1CCNC1=O
Isomeric Smiles
c1c(ccc(c1)N1CCNC1=O)C#N
Calculated Properties
JChem
Acid pKa
15.58525
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.649724
LogD (pH = 7.4)
0.649724
Log P
0.649724
Molar Refractivity
51.3629
Polarizability
19.29328
Polar Surface Area
56.13
Rotatable Bonds
1
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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