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Chemical ID: 5573004
Chemical ID:
5573004
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-methyl-thiophene-2-carboxamide
SMILES [?]:
Cc1ccsc1C(=O)Nc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C14H13NO3S/c1-9-4-7-19-13(9)14(16)15-10-2-3-11-12(8-10)18-6-5-17-11/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,12,3,18,17,4,15,2,10,13,14,6,7,9,8,19,16,5/rA:19nCCCCSCCONCCCCCCOCCO/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08925 |
Area: | 443.797 |
Solvation: | -3.00566 |
Coulombic: | -38.6106 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.324 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.78 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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