Chemical ID: 7456005

c1cc(cnc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
Chemical ID:
7456005
Name [?]:
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)-methylene]-5-(3-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cnc1)C2C(=C(c3ccc(cc3)N(=O)=O)O)C(=O)C(=O)N2CCOCCO
InChi [?]:
InChI=1/C20H19N3O7/c24-9-11-30-10-8-22-17(14-2-1-7-21-12-14)16(19(26)20(22)27)18(25)13-3-5-15(6-4-13)23(28)29/h1-7,12,17,24-25H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,11,15,12,14,6,25,29,26,28,4,10,3,13,8,7,9,20,22,5,24,16,30,19,21,23,17,18,27/E:(3,4)(5,6)(28,29)/CRV:23.5/rA:30cCCCCNCCCCCCCCCCNOOOCOCONCCOCCO/rB:s1;d2;s3;d4;d1s5;s3;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s9;s8;d20;s20;d22;s7s22;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N3O7
All Atoms:49
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:2.66243
Area:598.773
Solvation:-12.3069
Coulombic:-82.5497
Bond Count [?]
All:32
Single:21
Double:11
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:413.381
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:0.3
LogP (Chemaxon):-1.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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