Chemical ID: 5695335

c1cc(ccc1C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCO)N(=O)=O
Chemical ID:
5695335
Name [?]:
1-(2-hydroxyethyl)-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)N2CCO)N(=O)=O
InChi [?]:
InChI=1/C19H15N3O8/c23-10-9-20-16(11-1-5-13(6-2-11)21(27)28)15(18(25)19(20)26)17(24)12-3-7-14(8-4-12)22(29)30/h1-8,16,23-24H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,11,15,2,4,12,14,25,26,6,10,3,13,8,7,9,20,22,24,28,16,27,19,21,23,29,30,17,18/E:(1,2)(3,4)(5,6)(7,8)(27,28)(29,30)/CRV:21.5,22.5/rA:30cCCCCCCCCCCCCCCCNOOOCOCONCCONOO/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;s3;d28;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15N3O8
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:-1.72809
Area:589.777
Solvation:-16.4725
Coulombic:-81.9342
Bond Count [?]
All:32
Single:19
Double:13
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:413.338
H-Bond Donors:2
H-Bond Acceptors:11
XLogP:1.63
LogP (Chemaxon):1.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue