Chemical ID: 7188588

COc1ccc(cc1C=c2c(=O)n3c4ccccc4[nH+]c3s2)Br
Chemical ID:
7188588
Name [?]:
None
SMILES [?]:
COc1ccc(cc1C=c2c(=O)n3c4ccccc4[nH+]c3s2)Br
InChi [?]:
InChI=1/C17H11BrN2O2S/c1-22-14-7-6-11(18)8-10(14)9-15-16(21)20-13-5-3-2-4-12(13)19-17(20)23-15/h2-9H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,5,4,7,9,8,6,19,14,3,10,11,21,23,20,13,12,2,22/rA:23nCOCCCCCCCCCONCCCCCCN+CSBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s13d20;s10s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12BrN2O2S+
All Atoms:35
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-21.3179
Area:507.994
Solvation:-34.0178
Coulombic:-18.5142
Bond Count [?]
All:26
Single:17
Double:9
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:388.259
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.65
LogP (Chemaxon):4.59

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