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Chemical ID: 6279846
Chemical ID:
6279846
Name [?]:
ethyl 2-[6-nitro-2-(4-oxochromen-3-yl)carbonylimino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3coc4ccccc4c3=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H15N3O7S/c1-2-30-18(25)10-23-15-8-7-12(24(28)29)9-17(15)32-21(23)22-20(27)14-11-31-16-6-4-3-5-13(16)19(14)26/h3-9,11H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,23,10,9,12,6,20,11,27,19,8,22,13,4,28,17,15,16,7,30,5,29,18,31,32,3,21,14/E:(28,29)/CRV:24.5/rA:32nCCOCOCNCCCCCCSCNCOCCOCCCCCCCON+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;d19;s20;s21;s22;d23;s24;d25;d22s26;s19s27;d28;s11;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O7S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.87178 |
Area: | 629.38 |
Solvation: | -10.8627 |
Coulombic: | -66.1024 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.426 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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