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Chemical ID: 6279829
Chemical ID:
6279829
Name [?]:
ethyl 2-[6-nitro-2-(2-oxochromen-3-yl)carbonylimino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H15N3O7S/c1-2-30-18(25)11-23-15-8-7-13(24(28)29)10-17(15)32-21(23)22-19(26)14-9-12-5-3-4-6-16(12)31-20(14)27/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,24,22,25,10,9,20,12,6,21,11,19,8,26,13,4,17,28,15,16,7,30,5,18,29,31,32,3,27,14/E:(28,29)/CRV:24.5/rA:32nCCOCOCNCCCCCCSCNCOCCCCCCCCOCON+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;d19;s20;s21;d22;s23;d24;d21s25;s26;s19s27;d28;s11;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O7S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.8785 |
Area: | 628.85 |
Solvation: | -10.8428 |
Coulombic: | -69.5349 |
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: | 3.41 |
LogP (Chemaxon): | 4.56 |
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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