Molecule

ID:86271

General Information
Structure
Molecular Formula
C₁₆H₂₁ClN₄O₃S
Molecular Mass
384.88094
Exact Mass
384.10228923
Charge
0
InChI
InChI=1S/C16H21ClN4O3S/c1-12-15(16(17)19(2)18-12)25(22,23)21-10-8-20(9-11-21)13-6-4-5-7-14(13)24-3/h4-7H,8-11H2,1-3H3
InChIKey
DCDTWBABTULOCM-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)N1CCN(c2ccccc2OC)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4854335
LogD (pH = 7.4)
1.4854822
Log P
1.4854828
Molar Refractivity
109.3219
Polarizability
37.85717
Polar Surface Area
67.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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