Molecule

ID:5247

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Cl₃N₄O₃
Molecular Mass
465.7171
Exact Mass
464.0209734
Charge
0
InChI
InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
InChIKey
OPRAIFVPXXVXDL-UHFFFAOYSA-N
Canonic Smiles
CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
[nH]1c(nc2c(c1=O)c(nn2c1c(cc(cc1Cl)Cl)Cl)CC)Cc1cc(c(cc1)O)O
Calculated Properties
JChem
Acid pKa
8.872893
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.8196282
LogD (pH = 7.4)
4.8063483
Log P
4.8197994
Molar Refractivity
117.3214
Polarizability
44.079964
Polar Surface Area
99.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.31
LOG S
-4.43
Solubility (Water)
1.73e-02 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