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Chemical ID: 5684657

Cc1ccc(cc1)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]

Chemical ID:

5684657

Name [?]:

(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15NO6/c1-11-2-4-12(5-3-11)17(19)23-9-14-7-15(18(20)21)6-13-8-22-10-24-16(13)14/h2-7H,8-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,15,13,21,11,19,2,5,16,12,14,17,8,22,9,23,24,20,10,18/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:24nCCCCCCCCOOCCCCCCCOCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₆
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	4.14832
Area:	525.59
Solvation:	-8.99142
Coulombic:	-47.8272

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.304
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.42
LogP (Chemaxon):	3.47

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

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

Chemical Mix	Source	External ID	Descriptor	Value