Molecule

ID:6348

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇ClN₄O₃S
Molecular Mass
475.00348
Exact Mass
474.14923942
Charge
0
InChI
InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
InChIKey
QLHUDNKWOSQSMK-CXUHLZMHSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1
Isomeric Smiles
C(=C\S(=O)(=O)N1CC(=O)N(CC1)CC1CCN(c2ccncc2)CC1)/c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
17.052727
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.97630477
LogD (pH = 7.4)
1.1184661
Log P
1.9593567
Molar Refractivity
126.9325
Polarizability
49.04227
Polar Surface Area
73.82
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.77
LOG S
-3.97
Solubility (Water)
5.10e-02 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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