Molecule

ID:104452

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂N₄O
Molecular Mass
394.46838
Exact Mass
394.17936134
Charge
0
InChI
InChI=1S/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,30H,1-3H3
InChIKey
NRBKWAQSLYBVSG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(/N=N/c2ccccc2C)c(cc1/N=N/c1c(O)ccc2c1cccc2)C
Isomeric Smiles
Cc1c(cccc1)/N=N/c1cc(C)c(cc1C)/N=N/c1c2ccccc2ccc1O
Calculated Properties
JChem
Acid pKa
11.335133
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
9.011204
LogD (pH = 7.4)
9.011159
Log P
9.011209
Molar Refractivity
128.2507
Polarizability
46.2624
Polar Surface Area
69.67
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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