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Chemical ID: 6828305

CCOc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)c3ccc4c(c3)OCCO4

Chemical ID:

6828305

Name [?]:

[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylaminoiminomethyl)-2-ethoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C25H21N3O8/c1-2-33-22-13-16(3-9-21(22)36-25(30)17-4-7-19(8-5-17)28(31)32)15-26-27-24(29)18-6-10-20-23(14-18)35-12-11-34-20/h3-10,13-15H,2,11-12H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,7,14,18,28,15,17,8,29,35,34,5,32,22,6,13,27,16,30,9,4,31,25,11,23,24,19,26,12,20,21,3,36,33,10/E:(4,5)(7,8)(31,32)/CRV:28.5/rA:36nCCOCCCCCCOCOCCCCCCN+OO-CNNCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s6;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₈
All Atoms:	57
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	5.87808
Area:	732.033
Solvation:	-12.4227
Coulombic:	-73.4863

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	491.45
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.95
LogP (Chemaxon):	3.83

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