Molecule

ID:3764

General Information
Structure
Molecular Formula
C₃₀H₃₂Cl₂N₄O₃
Molecular Mass
567.50608
Exact Mass
566.18514626
Charge
0
InChI
InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28-/m1/s1
InChIKey
ZXIPEZDMQNYFOO-VSGBNLITSA-N
Canonic Smiles
COc1ccc(c(c1)OC(C)C)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
Isomeric Smiles
COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.634821
LogD (pH = 7.4)
5.355503
Log P
5.9134717
Molar Refractivity
154.0783
Polarizability
59.821724
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.19
LOG S
-5.78
Solubility (Water)
9.43e-04 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