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Chemical ID: 6279629
Chemical ID:
6279629
Name [?]:
ethyl 2-[6-bromo-2-(3,5-dinitrobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])Br
InChi [?]:
InChI=1/C18H13BrN4O7S/c1-2-30-16(24)9-21-14-4-3-11(19)7-15(14)31-18(21)20-17(25)10-5-12(22(26)27)8-13(6-10)23(28)29/h3-8H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,20,24,12,22,6,19,11,21,23,8,13,4,17,15,31,16,7,28,25,5,18,29,30,26,27,3,14/E:(5,6)(12,13)(22,23)(26,27,28,29)/CRV:22.5,23.5/rA:31nCCOCOCNCCCCCCSCNCOCCCCCCN+OO-N+OO-Br/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s21;d28;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrN4O7S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.144083 |
Area: | 645.955 |
Solvation: | -16.293 |
Coulombic: | -56.9358 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 509.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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