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Chemical ID: 6781259

COc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6781259

Name [?]:

[4-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate

SMILES [?]:

COc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H19N3O6/c1-32-21-13-7-19(8-14-21)24(29)26-25-16-18-4-11-22(12-5-18)33-23(28)15-6-17-2-9-20(10-3-17)27(30)31/h2-16H,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,26,30,15,19,24,5,7,27,29,16,18,4,8,23,13,25,14,6,28,3,17,21,9,12,11,31,22,10,32,33,2,20/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(30,31)/CRV:27.5/rA:33nCOCCCCCCCONNCCCCCCCOCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₆
All Atoms:	52
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.36798
Area:	684.525
Solvation:	-10.7451
Coulombic:	-58.6345

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	10
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	445.424
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.45
LogP (Chemaxon):	4.76

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