Molecule

ID:78450

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆N₄O₂
Molecular Mass
414.49954
Exact Mass
414.20557609
Charge
0
InChI
InChI=1S/C25H26N4O2/c1-19-24(17-29(28(19)2)22-11-7-4-8-12-22)27-25(30)26-21-13-15-23(16-14-21)31-18-20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3,(H2,26,27,30)
InChIKey
BNQOFRIKEADFCS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1=C(C)N(N(C1)c1ccccc1)C)Nc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
N1(c2ccccc2)N(C(=C(C1)NC(=O)Nc1ccc(cc1)OCc1ccccc1)C)C
Calculated Properties
JChem
Acid pKa
12.838191
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.737978
LogD (pH = 7.4)
3.7640054
Log P
3.764349
Molar Refractivity
136.0787
Polarizability
46.71969
Polar Surface Area
56.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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