Molecule

ID:6002

General Information
Structure
Molecular Formula
C₂₄H₁₈N₄O
Molecular Mass
378.42592
Exact Mass
378.14806122
Charge
0
InChI
InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
InChIKey
VRWJZGHUCOFGPZ-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
Isomeric Smiles
c1cc(ccc1c1c(c[nH]n1)c1ccncc1)OCc1nc2ccccc2cc1
Calculated Properties
JChem
Acid pKa
14.980508
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.5210567
LogD (pH = 7.4)
4.5456634
Log P
4.5459867
Molar Refractivity
111.9638
Polarizability
47.065453
Polar Surface Area
63.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.7
LOG S
-5.17
Solubility (Water)
2.58e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation