Molecule

ID:73610

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂
Molecular Mass
269.2985
Exact Mass
269.11642674
Charge
0
InChI
InChI=1S/C15H15N3O2/c19-15(20)11-5-3-9-17-14(11)18-10-4-7-13(18)12-6-1-2-8-16-12/h1-3,5-6,8-9,13H,4,7,10H2,(H,19,20)
InChIKey
VNPQTIIZUBEFAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCCC1c1ccccn1
Isomeric Smiles
N1(c2c(cccn2)C(=O)O)C(c2ncccc2)CCC1
Calculated Properties
JChem
Acid pKa
2.3963554
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6455748
LogD (pH = 7.4)
-0.24117911
Log P
0.64906645
Molar Refractivity
75.1192
Polarizability
28.23457
Polar Surface Area
66.32
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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