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Chemical ID: 6279629

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])Br

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.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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