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Chemical ID: 5793335

COc1ccc(cc1)OCC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5793335

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O7/c1-31-19-10-12-20(13-11-19)32-15-22(27)25-24-14-17-4-2-3-5-21(17)33-23(28)16-6-8-18(9-7-16)26(29)30/h2-14H,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,19,17,20,26,30,27,29,4,8,5,7,15,10,25,16,28,3,6,21,11,23,14,13,31,12,24,32,33,2,9,22/E:(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:33nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	4.6913
Area:	706.187
Solvation:	-12.9634
Coulombic:	-63.8554

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.413
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.86
LogP (Chemaxon):	3.95

Name Annotations

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

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