Molecule

ID:129668

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)
InChIKey
RKZSNTNMEFVBDT-UHFFFAOYSA-N
Canonic Smiles
CNC1Cc2cccc3c2n(C1)c(=O)[nH]3
Isomeric Smiles
CNC1Cn2c3c(C1)cccc3[nH]c2=O
Calculated Properties
JChem
Acid pKa
12.884821
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1628203
LogD (pH = 7.4)
-0.7841525
Log P
0.9256609
Molar Refractivity
58.8149
Polarizability
21.919672
Polar Surface Area
44.37
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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