Molecule

ID:103288

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅N₃O₆
Molecular Mass
463.4825
Exact Mass
463.17433554
Charge
0
InChI
InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKey
YWOXKKRKNGWXEG-FQEVSTJZSA-N
Canonic Smiles
O=C(OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)c2
Calculated Properties
JChem
Acid pKa
12.80138
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.295092
LogD (pH = 7.4)
2.2950907
Log P
2.295092
Molar Refractivity
124.7198
Polarizability
47.328156
Polar Surface Area
114.04
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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