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Chemical ID: 6278063

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6278063

Name [?]:

methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-benzothiazol-3-yl]acetate

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H12N4O7S/c1-28-15(22)9-19-13-6-5-12(21(26)27)8-14(13)29-17(19)18-16(23)10-3-2-4-11(7-10)20(24)25/h2-8H,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,9,8,23,11,5,18,22,10,7,12,3,16,14,15,6,24,27,4,17,25,26,28,29,2,13/E:(24,25)(26,27)/CRV:20.5,21.5/rA:29nCOCOCNCCCCCCSCNCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂N₄O₇S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.349807
Area:	593.68
Solvation:	-15.1918
Coulombic:	-62.259

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	416.366
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	3.09
LogP (Chemaxon):	4.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value