Molecule

ID:113682

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₁N₃O₂
Molecular Mass
321.45764
Exact Mass
321.24162725
Charge
0
InChI
InChI=1S/C18H31N3O2/c22-6-5-20-1-3-21(4-2-20)17(23)19-13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16,22H,1-13H2,(H,19,23)
InChIKey
HESIBOXWRMFSHG-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)NCC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C(=O)(N1CCN(CC1)CCO)NCC12CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
15.275744
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.47174636
LogD (pH = 7.4)
0.7832463
Log P
0.8901015
Molar Refractivity
90.3596
Polarizability
35.46202
Polar Surface Area
55.81
Rotatable Bonds
4
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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