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Chemical ID: 5543525

Cc1ccccc1N2C(=O)c3ccc(cc3C2=O)C(=O)OCc4cc(cc5c4OCOC5)[N+](=O)[O-]

Chemical ID:

5543525

Name [?]:

(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl 2-(o-tolyl)-1,3-dioxo-isoindoline-5-carboxylate

SMILES [?]:

Cc1ccccc1N2C(=O)c3ccc(cc3C2=O)C(=O)OCc4cc(cc5c4OCOC5)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H18N2O8/c1-14-4-2-3-5-21(14)26-23(28)19-7-6-15(10-20(19)24(26)29)25(30)34-12-17-9-18(27(31)32)8-16-11-33-13-35-22(16)17/h2-10H,11-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,6,13,12,26,24,15,32,22,30,2,14,27,23,25,11,16,7,28,9,17,19,8,33,10,18,20,34,35,31,21,29/E:(31,32)/CRV:27.5/rA:35nCCCCCCCNCOCCCCCCCOCOOCCCCCCCOCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s14;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s28;s29;s30;s27s31;s25;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₈N₂O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.22647
Area:	696.286
Solvation:	-11.1807
Coulombic:	-72.3398

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	474.419
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	3.89
LogP (Chemaxon):	3.73

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