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Chemical ID: 4788494
Chemical ID:
4788494
Name [?]:
1-benzo[1,3]dioxol-5-yl-2-[(3-bromo-4-methyl-5,7,9-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)sulfanyl]ethanone
SMILES [?]:
Cc1c(cc2c(n1)[nH]c(n2)SCC(=O)c3ccc4c(c3)OCO4)Br
InChi [?]:
InChI=1/C16H12BrN3O3S/c1-8-10(17)5-11-15(18-8)20-16(19-11)24-6-12(21)9-2-3-13-14(4-9)23-7-22-13/h2-5H,6-7H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,17,20,4,12,22,2,15,3,5,13,18,19,6,9,24,7,10,8,14,23,21,11/rA:24nCCCCCCNNCNSCCOCCCCCCOCOBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrN3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39796 |
Area: | 547.771 |
Solvation: | -4.29632 |
Coulombic: | -46.1752 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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