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Chemical ID: 5636468
Chemical ID:
5636468
Name [?]:
7-(2-bromobenzoyl)amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Br
InChi [?]:
InChI=1/C15H13BrN2O2S/c16-10-6-2-1-4-8(10)14(20)18-15-12(13(17)19)9-5-3-7-11(9)21-15/h1-2,4,6H,3,5,7H2,(H2,17,19)(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,17,3,15,5,12,4,13,11,18,7,10,21,20,9,19,8,14/rA:21nCCCCCCCONCCCCSCCCCONBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s12s16;s11;d18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31762 |
Area: | 491.911 |
Solvation: | -2.98017 |
Coulombic: | -47.3756 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.246 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.26 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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