Molecule

ID:5165

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁Cl₂N₅OS
Molecular Mass
484.48544
Exact Mass
483.162637
Charge
0
InChI
InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1
InChIKey
YHTGPUXGIBWHPN-WEYGHZABSA-N
Canonic Smiles
Clc1ccc2c(c1)c(CNCCN1[C@@H](Cl)CN=C([C@@H]1O)NCC[C@@H]1CCCCN1)cs2
Isomeric Smiles
O[C@@H]1N(CCNCc2c3c(ccc(Cl)c3)sc2)[C@@H](Cl)CN=C1NCC[C@@H]1CCCCN1
Calculated Properties
JChem
Acid pKa
12.210713
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.5103958
LogD (pH = 7.4)
-0.6381765
Log P
3.0982337
Molar Refractivity
128.4262
Polarizability
51.56824
Polar Surface Area
71.92
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.76
LOG S
-5.1
Solubility (Water)
3.88e-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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