Chemical ID: 5636468

c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Br
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

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