ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7453762

c1cc(ccc1C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO)N(=O)=O

Chemical ID:

7453762

Name [?]:

1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(4-nitrophenyl)-pyrrolidine-2,3-dione

SMILES [?]:

c1cc(ccc1C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO)N(=O)=O

InChi [?]:

InChI=1/C21H19N3O9/c25-10-12-33-11-9-22-18(13-1-5-15(6-2-13)23(29)30)17(20(27)21(22)28)19(26)14-3-7-16(8-4-14)24(31)32/h1-8,18,25-26H,9-12H2

InChi Info:

AuxInfo=1/0/N:1,5,11,15,2,4,12,14,25,29,26,28,6,10,3,13,8,7,9,20,22,24,31,16,30,19,21,23,32,33,17,18,27/E:(1,2)(3,4)(5,6)(7,8)(29,30)(31,32)/CRV:23.5,24.5/rA:33cCCCCCCCCCCCCCCCNOOOCOCONCCOCCONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s9;s8;d20;s20;d22;s7s22;s24;s25;s26;s27;s28;s29;s3;d31;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₉
All Atoms:	52
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-1.98102
Area:	650.6
Solvation:	-18.246
Coulombic:	-89.3642

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.39
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	1.44
LogP (Chemaxon):	1.07

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