Molecule

ID:4835

General Information
Structure
Molecular Formula
C₂₄H₂₀N₄O₂
Molecular Mass
396.4412
Exact Mass
396.1586259
Charge
0
InChI
InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
InChIKey
CPVRYQAOUPSUDO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1cc(ccc1Oc1ccccc1)NC(=O)c1cccnc1NCc1ccncc1
Calculated Properties
JChem
Acid pKa
11.48982
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.30055
LogD (pH = 7.4)
4.5676327
Log P
4.5717816
Molar Refractivity
118.6384
Polarizability
44.04545
Polar Surface Area
76.14
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.02
LOG S
-5.04
Solubility (Water)
3.64e-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