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Chemical ID: 6529153
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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