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Antifungal agent 125

CAT: 0931-T204529-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204529-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3062972-37-3
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
Antifungalagent 125 (compound 4H) is a potent succinate dehydrogenase (SDH) inhibitor with an IC50 of 3.59 μg/mL and exhibits fungicidal activity against Alternaria alternata.
Smiles
O=C(OC1C=2OC=CC2C(=O)NCC1)C3=CSC=C3Br
Molecular Formula
C13H10BrNO4S
Molecular Weight
356.192
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 125
CAS Number3062972-37-3
PubChem CID172677353
IUPAC Name(4-oxo-5,6,7,8-tetrahydrofuro[3,2-c]azepin-8-yl) 4-bromothiophene-3-carboxylate
Molecular FormulaC13H10BrNO4S
Molecular Weight356.19
XLogP2.2
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity408
SMILES
C1CNC(=O)C2=C(C1OC(=O)C3=CSC=C3Br)OC=C2
InChI
InChI=1S/C13H10BrNO4S/c14-9-6-20-5-8(9)13(17)19-10-1-3-15-12(16)7-2-4-18-11(7)10/h2,4-6,10H,1,3H2,(H,15,16)
InChIKey
WBJWFWUHWDVAHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 125
CAS: 3062972-37-3
CID: 172677353
Formula: C13H10BrNO4S
MW: 356.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.19
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass354.95139
Monoisotopic Mass354.95139
Topological Polar Surface Area96.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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