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Chemical ID: 6279586
Chemical ID:
6279586
Name [?]:
ethyl 2-[6-bromo-2-(5-chloro-2-nitro-benzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3[N+](=O)[O-])Cl)Br
InChi [?]:
InChI=1/C18H13BrClN3O5S/c1-2-28-16(24)9-22-14-5-3-10(19)7-15(14)29-18(22)21-17(25)12-8-11(20)4-6-13(12)23(26)27/h3-8H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,22,9,23,12,20,6,11,21,19,24,8,13,4,17,15,29,28,16,7,25,5,18,26,27,3,14/E:(26,27)/CRV:23.5/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCN+OO-ClBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d25;s25;s21;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrClN3O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79966 |
Area: | 624.802 |
Solvation: | -10.8204 |
Coulombic: | -49.2117 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 498.736 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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