Molecule

ID:51779

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2
InChIKey
XOMBXKRLKULZBZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1nnc2n1CCCCC2
Isomeric Smiles
c1(n2c(nn1)CCCCC2)c1c(O)cccc1
Calculated Properties
JChem
Acid pKa
8.991321
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0777187
LogD (pH = 7.4)
2.0674899
Log P
2.0784101
Molar Refractivity
77.7462
Polarizability
25.456785
Polar Surface Area
50.94
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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