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Chemical ID: 6279829

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)[N+](=O)[O-]

Chemical ID:

6279829

Name [?]:

ethyl 2-[6-nitro-2-(2-oxochromen-3-yl)carbonylimino-benzothiazol-3-yl]acetate

SMILES [?]:

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15N3O7S/c1-2-30-18(25)11-23-15-8-7-13(24(28)29)10-17(15)32-21(23)22-19(26)14-9-12-5-3-4-6-16(12)31-20(14)27/h3-10H,2,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,23,24,22,25,10,9,20,12,6,21,11,19,8,26,13,4,17,28,15,16,7,30,5,18,29,31,32,3,27,14/E:(28,29)/CRV:24.5/rA:32nCCOCOCNCCCCCCSCNCOCCCCCCCCOCON+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;d19;s20;s21;d22;s23;d24;d21s25;s26;s19s27;d28;s11;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₇S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	4.8785
Area:	628.85
Solvation:	-10.8428
Coulombic:	-69.5349

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.426
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.41
LogP (Chemaxon):	4.56

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