Molecule

ID:80960

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c17-12-8-4-1-5-9(12)13-15-14-10-6-2-3-7-11(10)16(13)18/h1,4-5,8,13,15,17H,2-3,6-7H2
InChIKey
DUVWMNJBQPKTTH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+]1=C2CCCCC2=NNC1c1ccccc1O
Isomeric Smiles
[N+]1(=C2C(=NNC1c1ccccc1O)CCCC2)[O-]
Calculated Properties
JChem
Acid pKa
8.4573345
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7531593
LogD (pH = 7.4)
2.731125
Log P
2.767546
Molar Refractivity
79.6341
Polarizability
25.731312
Polar Surface Area
73.37
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
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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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