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Chemical ID: 7327431
Chemical ID:
7327431
Name [?]:
methyl 7-[2-(2-methoxycarbonylphenoxy)acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxylate
SMILES [?]:
COC(=O)c1ccccc1OCC(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
InChi [?]:
InChI=1/C19H19NO6S/c1-24-18(22)11-6-3-4-8-13(11)26-10-15(21)20-17-16(19(23)25-2)12-7-5-9-14(12)27-17/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,27,7,8,22,6,23,9,21,12,5,18,10,19,13,17,16,3,24,15,14,4,25,2,26,11,20/rA:27nCOCOCCCCCCOCCONCCCCSCCCCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s18s22;s17;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO6S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43158 |
Area: | 609.039 |
Solvation: | -6.7944 |
Coulombic: | -65.0577 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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