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Chemical ID: 5686440

c1ccc(cc1)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]

Chemical ID:

5686440

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H13NO6/c18-16(11-4-2-1-3-5-11)22-9-13-7-14(17(19)20)6-12-8-21-10-23-15(12)13/h1-7H,8-10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,14,12,20,10,18,4,15,11,13,16,7,21,8,22,23,19,9,17/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:23nCCCCCCCOOCCCCCCCOCOCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s15s19;s13;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₆
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	3.74193
Area:	506.955
Solvation:	-8.93195
Coulombic:	-48.0723

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.278
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.99
LogP (Chemaxon):	3.0

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