Molecule

ID:65580

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₉N₃O₅
Molecular Mass
439.50416
Exact Mass
439.21072104
Charge
0
InChI
InChI=1S/C24H29N3O5/c1-15(2)23(29)32-11-7-10-31-17-12-18(24(3,4)5)22(28)21(14-17)27-25-19-9-8-16(30-6)13-20(19)26-27/h8-9,12-14,28H,1,7,10-11H2,2-6H3
InChIKey
VDEYGKYGGKVVDS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nn(n2)c1cc(OCCCOC(=O)C(=C)C)cc(c1O)C(C)(C)C
Isomeric Smiles
c1(cc(cc(c1O)C(C)(C)C)OCCCOC(=O)C(=C)C)n1nc2cc(ccc2n1)OC
Calculated Properties
JChem
Acid pKa
9.899552
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
5.3091826
LogD (pH = 7.4)
5.307831
Log P
5.3092
Molar Refractivity
132.261
Polarizability
48.531864
Polar Surface Area
95.7
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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