Molecule

ID:72671

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂N₄O₄
Molecular Mass
442.46658
Exact Mass
442.1641052
Charge
0
InChI
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22+
InChIKey
XDXWLKQMMKQXPV-HPNDGRJYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1cccc(c1O)N/N=C/1\C(=NN(C1=O)c1ccc(c(c1)C)C)C
Isomeric Smiles
c1c(c(c(cc1)c1cccc(c1)C(=O)O)O)N/N=C\1/C(=O)N(N=C1C)c1ccc(c(c1)C)C
Calculated Properties
JChem
Acid pKa
3.9870398
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.5041704
LogD (pH = 7.4)
2.8513787
Log P
6.0262365
Molar Refractivity
126.4827
Polarizability
47.734787
Polar Surface Area
114.59
Rotatable Bonds
5
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
References
Bioactivity
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