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Chemical ID: 6263896
Chemical ID:
6263896
Name [?]:
N-(4-benzo[1,3]dioxol-5-ylthiazol-2-yl)-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
c1cc2c(cc1c3csc(n3)NC(=O)c4ccc5c(c4)OCCO5)OCO2
InChi [?]:
InChI=1/C19H14N2O5S/c22-18(12-2-4-14-16(8-12)24-6-5-23-14)21-19-20-13(9-27-19)11-1-3-15-17(7-11)26-10-25-15/h1-4,7-9H,5-6,10H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,2,17,23,22,5,20,8,26,6,15,7,18,3,19,4,13,10,11,12,14,24,21,27,25,9/rA:27nCCCCCCCCSCNNCOCCCCCCOCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s4;s25;s3s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.73473 |
Area: | 574.127 |
Solvation: | -5.61844 |
Coulombic: | -59.0843 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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