Molecule

ID:6000

General Information
Structure
Molecular Formula
C₂₅H₂₀N₄O
Molecular Mass
392.4525
Exact Mass
392.16371128
Charge
0
InChI
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
InChIKey
RQDDHVVAAJVVKM-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)Cc1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
Isomeric Smiles
c1cc(OCc2ccc3ccccc3n2)ccc1c1c(c[nH]n1)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
15.622337
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.835663
LogD (pH = 7.4)
4.9881144
Log P
4.9905553
Molar Refractivity
116.5648
Polarizability
47.38428
Polar Surface Area
63.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.83
LOG S
-5.33
Solubility (Water)
1.82e-03 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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