Molecule

ID:62172

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃
Molecular Mass
291.34554
Exact Mass
291.15829155
Charge
0
InChI
InChI=1S/C15H21N3O3/c1-12(19)18-9-3-6-15(11-18,14(20)21)5-2-4-13-10-16-7-8-17-13/h7-8,10H,2-6,9,11H2,1H3,(H,20,21)
InChIKey
OZAZBLOKALVIPB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)(CCCc1cnccn1)C(=O)O
Isomeric Smiles
C1(C(=O)O)(CN(C(=O)C)CCC1)CCCc1nccnc1
Calculated Properties
JChem
Acid pKa
3.9478834
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4533402
LogD (pH = 7.4)
-3.0810845
Log P
0.10817729
Molar Refractivity
76.1486
Polarizability
29.754183
Polar Surface Area
83.39
Rotatable Bonds
5
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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