Molecule

ID:32981

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉N₃O₅
Molecular Mass
367.43996
Exact Mass
367.21072104
Charge
0
InChI
InChI=1S/C18H29N3O5/c1-17(2,3)25-15(22)20-9-12-8-19-11-14(24-7)13(12)10-21-16(23)26-18(4,5)6/h8,11H,9-10H2,1-7H3,(H,20,22)(H,21,23)
InChIKey
KMPFQRUNLAVRPO-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
13.840437
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8033621
LogD (pH = 7.4)
1.8332359
Log P
1.8336338
Molar Refractivity
97.0571
Polarizability
37.89725
Polar Surface Area
98.78
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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