ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4818970

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCO)O

Chemical ID:

4818970

Name [?]:

4-benzoyl-3-hydroxy-1-(3-hydroxypropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCO)O

InChi [?]:

InChI=1/C20H18N2O6/c23-12-4-11-21-17(13-7-9-15(10-8-13)22(27)28)16(19(25)20(21)26)18(24)14-5-2-1-3-6-14/h1-3,5-10,17,23,25H,4,11-12H2

InChi Info:

AuxInfo=1/0/N:1,2,6,25,3,5,16,20,17,19,24,26,15,4,18,9,14,7,10,11,13,21,27,8,28,12,22,23/E:(2,3)(5,6)(7,8)(9,10)(27,28)/CRV:22.5/rA:28cCCCCCCCOCCCONCCCCCCCN+OO-CCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s25;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	4.42686
Area:	604.406
Solvation:	-10.6833
Coulombic:	-71.548

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	382.367
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.62
LogP (Chemaxon):	1.79

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