Molecule

ID:126665

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁N₃O₃
Molecular Mass
423.46324
Exact Mass
423.15829155
Charge
0
InChI
InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2
InChIKey
YHIPILPTUVMWQT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1nc2n(c1=O)cc([nH]c2Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
c1ccc(cc1)Cc1c2nc(c(=O)n2cc([nH]1)c1ccc(cc1)O)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.17498
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.398724
LogD (pH = 7.4)
4.391611
Log P
4.398828
Molar Refractivity
133.8918
Polarizability
46.65655
Polar Surface Area
85.16
Rotatable Bonds
5
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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