Molecule

ID:57768

General Information
Structure
Molecular Formula
C₁₄H₁₇BrN₂O₄S
Molecular Mass
389.26478
Exact Mass
388.00924003
Charge
0
InChI
InChI=1S/C14H17BrN2O4S/c1-2-11(15)14(18)21-9-5-8-16-13-10-6-3-4-7-12(10)22(19,20)17-13/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,17)
InChIKey
QOVFAECROAOLRK-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)OCCCNC1=NS(=O)(=O)c2c1cccc2)Br
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(Br)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9690725
LogD (pH = 7.4)
1.9692543
Log P
1.9692566
Molar Refractivity
86.2119
Polarizability
33.9532
Polar Surface Area
84.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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