Molecule

ID:87084

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrNO₄S
Molecular Mass
380.2132
Exact Mass
378.95139081
Charge
0
InChI
InChI=1S/C15H10BrNO4S/c16-11-3-5-12(6-4-11)22-14-7-1-10(2-8-15(18)19)9-13(14)17(20)21/h1-9H,(H,18,19)
InChIKey
ZGKNZSRLLAQTFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)Br
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ccc(cc1)Br)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
2.9680421
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5419602
LogD (pH = 7.4)
1.5553081
Log P
5.0335727
Molar Refractivity
90.6915
Polarizability
33.552544
Polar Surface Area
83.12
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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