Molecule

ID:5271

General Information
Structure
Molecular Formula
C₂₃H₂₆ClN₅O₂S
Molecular Mass
472.00284
Exact Mass
471.14957378
Charge
0
InChI
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
InChIKey
ARPFWVKYXJZULB-IAGOWNOFSA-N
Canonic Smiles
CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl
Isomeric Smiles
Clc1ccc2[nH]c(cc2c1)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1sc2CN(C)CCc2n1
Calculated Properties
JChem
Acid pKa
11.977983
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9996752
LogD (pH = 7.4)
3.0754423
Log P
3.1407619
Molar Refractivity
125.6936
Polarizability
48.883118
Polar Surface Area
90.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-5.03
Solubility (Water)
4.45e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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