Molecule

ID:24839

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H2,13,14,15)
InChIKey
PLMQLLKCHZBBGZ-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(=O)[nH][nH]c1c1ccccc1
Isomeric Smiles
c1(c([nH][nH]c1=O)c1ccccc1)CCN
Calculated Properties
JChem
Acid pKa
6.822818
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.7141747
LogD (pH = 7.4)
-1.5289563
Log P
-1.2050438
Molar Refractivity
69.869
Polarizability
22.502743
Polar Surface Area
67.15
Rotatable Bonds
3
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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