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Chemical ID: 4928049
Chemical ID:
4928049
Name [?]:
8-amino-2,4-dibromo-3-thiabicyclo[3.3.0]octa-1,4-dien-6-one
SMILES [?]:
C1C(c2c(c(sc2Br)Br)C1=O)N
InChi [?]:
InChI=1/C7H5Br2NOS/c8-6-4-2(10)1-3(11)5(4)7(9)12-6/h2H,1,10H2
InChi Info:
AuxInfo=1/0/N:1,2,10,3,4,7,5,8,9,12,11,6/rA:12cCCCCCSCBrBrCON/rB:s1;s2;s3;d4;s5;d3s6;s7;s5;s1s4;d10;s2;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5Br2NOS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.70623 |
Area: | 350.016 |
Solvation: | -2.04416 |
Coulombic: | -18.9076 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 310.995 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.83 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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