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Chemical ID: 6278309

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C

Chemical ID:

6278309

Name [?]:

methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-benzothiazol-3-yl]acetate

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C

InChi [?]:

InChI=1/C18H14N4O9S2/c1-31-16(23)9-20-14-4-3-13(33(2,29)30)8-15(14)32-18(20)19-17(24)10-5-11(21(25)26)7-12(6-10)22(27)28/h3-8H,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,9,8,19,23,21,11,5,18,20,22,10,7,12,3,16,14,15,6,27,24,4,17,28,29,25,26,31,32,2,13,30/E:(5,6)(11,12)(21,22)(25,26,27,28)(29,30)/CRV:21.5,22.5,33.6/rA:33nCOCOCNCCCCCCSCNCOCCCCCCN+OO-N+OO-SOOC/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;s20;d27;s27;s10;d30;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄O₉S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.56026
Area:	673.986
Solvation:	-18.4099
Coulombic:	-57.3524

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.457
H-Bond Donors:	0
H-Bond Acceptors:	12
XLogP:	2.61
LogP (Chemaxon):	2.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value