Molecule

ID:125025

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O
Molecular Mass
247.33604
Exact Mass
247.16846231
Charge
0
InChI
InChI=1S/C14H21N3O/c18-14(12-17-10-8-15-9-11-17)16-7-6-13-4-2-1-3-5-13/h1-5,15H,6-12H2,(H,16,18)
InChIKey
PMTDWOUIBYJPFJ-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NCCc1ccccc1
Isomeric Smiles
N1(CC(=O)NCCc2ccccc2)CCNCC1
Calculated Properties
JChem
Acid pKa
15.883764
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4645283
LogD (pH = 7.4)
-0.962605
Log P
0.5620922
Molar Refractivity
72.9146
Polarizability
28.598518
Polar Surface Area
44.37
Rotatable Bonds
5
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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