Chemical ID: 6529153

COc1ccc2c(c1)nc([nH]2)SCc3cc4c(cc3Cl)OCO4
Chemical ID:
6529153
Name [?]:
2-[(6-chlorobenzo[1,3]dioxol-5-yl)methylsulfanyl]-5-methoxy-1H-benzoimidazole
SMILES [?]:
COc1ccc2c(c1)nc([nH]2)SCc3cc4c(cc3Cl)OCO4
InChi [?]:
InChI=1/C16H13ClN2O3S/c1-20-10-2-3-12-13(5-10)19-16(18-12)23-7-9-4-14-15(6-11(9)17)22-8-21-14/h2-6H,7-8H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,4,5,15,8,18,13,22,14,3,19,6,7,16,17,10,20,11,9,2,23,21,12/rA:23nCOCCCCCCNCNSCCCCCCCClOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s21;s16s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13ClN2O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.16238
Area:531.551
Solvation:-4.1264
Coulombic:-41.3034
Bond Count [?]
All:26
Single:19
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:348.805
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.81
LogP (Chemaxon):4.73

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