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Chemical ID: 5790656

Cc1ccc(cc1)OCC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5790656

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-16-6-12-20(13-7-16)31-15-22(27)25-24-14-18-4-2-3-5-21(18)32-23(28)17-8-10-19(11-9-17)26(29)30/h2-14H,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,17,18,16,19,3,7,25,29,26,28,4,6,14,9,2,24,15,27,5,20,10,22,13,12,30,11,23,31,32,8,21/E:(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:26.5/rA:32nCCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.59074
Area:	689.788
Solvation:	-11.6539
Coulombic:	-57.6081

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.414
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.38
LogP (Chemaxon):	4.67

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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