Molecule

ID:5470

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₈N₂O₂
Molecular Mass
378.42262
Exact Mass
378.13682783
Charge
0
InChI
InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)
InChIKey
SWXKLXXVFMYMDP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)c1c[nH]c2c1cc(cn2)c1ccc2c(c1)cccc2
Isomeric Smiles
c1cccc2ccc(c3cc4c([nH]cc4c4ccc(cc4)CC(=O)O)nc3)cc12
Calculated Properties
JChem
Acid pKa
4.8415728
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.3326693
LogD (pH = 7.4)
2.5686548
Log P
4.856687
Molar Refractivity
112.9704
Polarizability
47.816414
Polar Surface Area
65.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.39
LOG S
-6.21
Solubility (Water)
2.32e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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