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Chemical ID: 6715084
Chemical ID:
6715084
Name [?]:
2-(2-furylcarbonylamino)-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)[O-])NC(=O)c3ccco3)C1
InChi [?]:
InChI=1/C18H21NO4S/c1-18(2,3)10-6-7-11-13(9-10)24-16(14(11)17(21)22)19-15(20)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,6,7,22,24,5,8,19,9,12,17,11,13,2,16,18,14,15,23,10/E:(1,2,3)(21,22)/rA:24cCCCCCCCCCSCCCOO-NCOCCCCOC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s11;s16;d17;s17;d19;s20;d21;s19s22;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20NO4S- |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.106 |
Area: | 529.313 |
Solvation: | -42.3389 |
Coulombic: | -32.5741 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.38 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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