Molecule

ID:24516

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇N₃O
Molecular Mass
277.40508
Exact Mass
277.2154125
Charge
0
InChI
InChI=1S/C16H27N3O/c1-4-18-16(20)11-12-17-13-14-7-9-15(10-8-14)19(5-2)6-3/h7-10,17H,4-6,11-13H2,1-3H3,(H,18,20)
InChIKey
QPIYEANJOIYTTO-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)CCNCc1ccc(cc1)N(CC)CC
Isomeric Smiles
C(=O)(CCNCc1ccc(N(CC)CC)cc1)NCC
Calculated Properties
JChem
Acid pKa
16.05958
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4931883
LogD (pH = 7.4)
0.067925476
Log P
1.8417919
Molar Refractivity
85.4833
Polarizability
32.624397
Polar Surface Area
44.37
Rotatable Bonds
9
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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