Molecule

ID:103361

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇ClN₂O₄S
Molecular Mass
450.97878
Exact Mass
450.13800603
Charge
0
InChI
InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H
InChIKey
HDRXZJPWHTXQRI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C.Cl
Isomeric Smiles
Cl.COc1ccc(cc1)C1Sc2c(cccc2)N(CCN(C)C)C(=O)C1OC(=O)C
Calculated Properties
JChem
Acid pKa
12.860752
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.111457996
LogD (pH = 7.4)
1.885419
Log P
2.7272518
Molar Refractivity
114.3663
Polarizability
44.8192
Polar Surface Area
59.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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