Molecule

ID:5466

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₈N₄O₂
Molecular Mass
394.42532
Exact Mass
394.14297584
Charge
0
InChI
InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
InChIKey
PMMLSQFPBFKLHH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C
Isomeric Smiles
N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(c2oc(C)nn2)ccc1C
Calculated Properties
JChem
Acid pKa
11.044535
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.211147
LogD (pH = 7.4)
4.211055
Log P
4.2111483
Molar Refractivity
127.9584
Polarizability
44.645428
Polar Surface Area
91.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.18
LOG S
-3.85
Solubility (Water)
5.51e-02 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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