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Chemical ID: 5058711
Chemical ID:
5058711
Name [?]:
8-bromo-2-thia-5-azabicyclo[4.4.0]deca-6,8,10-trien-4-one
SMILES [?]:
c1cc2c(cc1Br)NC(=O)CS2
InChi [?]:
InChI=1/C8H6BrNOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,4,3,9,7,8,10,12/rA:12nCCCCCCBrNCOCS/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6BrNOS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83444 |
Area: | 336.917 |
Solvation: | -1.58849 |
Coulombic: | -21.0776 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 244.109 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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