ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4868253

c1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4868253

Name [?]:

3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(4-nitrobenzoyl)-5-phenyl-5H-pyrrol-2-one

SMILES [?]:

c1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H20N2O7/c24-11-13-30-12-10-22-18(14-4-2-1-3-5-14)17(20(26)21(22)27)19(25)15-6-8-16(9-7-15)23(28)29/h1-9,18,24,26H,10-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,23,27,24,26,13,17,14,16,4,22,25,8,7,20,9,10,12,28,18,21,19,11,29,30,15/E:(2,3)(4,5)(6,7)(8,9)(28,29)/CRV:23.5/rA:30cCCCCCCCCCCONCCOCCOOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s16;s17;s9;s8;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₇
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	3.40865
Area:	625.4
Solvation:	-12.2263
Coulombic:	-78.5543

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	412.393
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.07
LogP (Chemaxon):	1.57

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