Molecule

ID:37149

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c16-12-7-9-18(10-8-12)14-6-5-11-3-1-2-4-13(11)17-15(14)19/h1-4,12,14H,5-10,16H2,(H,17,19)
InChIKey
KYJCXQATHSBDPJ-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)C1CCc2c(NC1=O)cccc2
Isomeric Smiles
C1(=O)Nc2c(CCC1N1CCC(CC1)N)cccc2
Calculated Properties
JChem
Acid pKa
13.114085
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.279255
LogD (pH = 7.4)
-1.7820766
Log P
1.0100459
Molar Refractivity
77.3877
Polarizability
29.695694
Polar Surface Area
58.36
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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