Molecule

ID:103602

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O₄S
Molecular Mass
373.22232
Exact Mass
371.97793991
Charge
0
InChI
InChI=1S/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)
InChIKey
ZULBIBHDIQCNIS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Brc1ccc(cc1)C1CN2C(=N1)SCC2
Isomeric Smiles
OC(=O)C(=O)O.Brc1ccc(cc1)C1CN2CCSC2=N1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6845914
LogD (pH = 7.4)
2.9889653
Log P
3.1269796
Molar Refractivity
67.7012
Polarizability
25.782282
Polar Surface Area
15.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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