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Chemical ID: 5796857

Cc1ccc(cc1C)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5796857

Name [?]:

[3-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O6/c1-16-6-11-21(12-17(16)2)32-15-23(28)26-25-14-18-4-3-5-22(13-18)33-24(29)19-7-9-20(10-8-19)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,8,18,17,19,3,26,30,27,29,4,6,21,15,10,2,7,16,25,28,5,20,11,23,14,13,31,12,24,32,33,9,22/E:(7,8)(9,10)(30,31)/CRV:27.5/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	5.88122
Area:	718.479
Solvation:	-12.0807
Coulombic:	-56.5054

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	447.44
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.82
LogP (Chemaxon):	5.13

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