Chemical ID: 6279586

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3[N+](=O)[O-])Cl)Br
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

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Descriptor Annotations

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