Molecule

ID:54857

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₃N₃O₄
Molecular Mass
391.50442
Exact Mass
391.24710655
Charge
0
InChI
InChI=1S/C21H33N3O4/c1-21(2,3)28-19(25)23-13-7-12-22-18-10-14-24(15-11-18)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,22H,7,10-16H2,1-3H3,(H,23,25)
InChIKey
VJBBZKXRUFDAQT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C(=O)(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.64207
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0717752
LogD (pH = 7.4)
-0.61137176
Log P
2.1596596
Molar Refractivity
108.3401
Polarizability
42.555096
Polar Surface Area
79.9
Rotatable Bonds
10
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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