ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5796232

Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5796232

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,3,17,21,26,30,27,29,4,18,20,6,15,10,2,7,16,25,28,19,5,11,23,14,13,31,12,24,32,33,9,22/E:(4,5)(6,7)(8,9)(11,12)(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;s19;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:	5.85398
Area:	718.028
Solvation:	-12.0967
Coulombic:	-56.494

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

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