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Chemical ID: 5768515

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(c(c3)C)[N+](=O)[O-]

Chemical ID:

5768515

Name [?]:

[4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-methyl-4-nitro-benzoate

SMILES [?]:

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(c(c3)C)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,4,3,5,16,20,25,17,19,26,7,29,14,9,2,28,15,24,18,6,27,10,22,13,12,31,11,23,32,33,8,21/E:(6,7)(9,10)(30,31)/CRV:27.5/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.02584
Area:	714.103
Solvation:	-11.8267
Coulombic:	-57.1737

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:	5.61
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

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

Chemical Mix	Source	External ID	Descriptor	Value