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Chemical ID: 6269151
Chemical ID:
6269151
Name [?]:
N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-2-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2nc(cs2)c3ccc4c(c3)OCCO4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H13N3O5S/c22-17(12-3-1-2-4-14(12)21(23)24)20-18-19-13(10-27-18)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9-10H,7-8H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,23,22,20,13,15,5,12,4,18,19,7,10,11,9,25,8,26,27,24,21,14/E:(23,24)/CRV:21.5/rA:27nCCCCCCCONCNCCSCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.24414 |
Area: | 567.4 |
Solvation: | -10.9408 |
Coulombic: | -52.17 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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