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Chemical ID: 5793217

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5793217

Name [?]:

[2-methoxy-4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O8/c1-32-19-8-10-20(11-9-19)34-15-23(28)26-25-14-16-3-12-21(22(13-16)33-2)35-24(29)17-4-6-18(7-5-17)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,23,17,28,32,29,31,4,8,5,7,18,21,15,10,16,27,30,3,6,19,20,11,25,14,13,33,12,26,34,35,2,22,9,24/E:(4,5)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	4.05577
Area:	743.191
Solvation:	-14.524
Coulombic:	-70.1476

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.439
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.51
LogP (Chemaxon):	3.69

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