Chemical ID: 5676813

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCO)c3cccc(c3)N(=O)=O)O
Chemical ID:
5676813
Name [?]:
1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCO)c3cccc(c3)N(=O)=O)O
InChi [?]:
InChI=1/C20H18N2O7/c1-29-15-7-5-12(6-8-15)18(24)16-17(21(9-10-23)20(26)19(16)25)13-3-2-4-14(11-13)22(27)28/h2-8,11,17,23-24H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,5,7,4,8,17,18,25,6,20,24,3,10,11,9,15,13,12,26,19,29,16,14,27,28,2/E:(5,6)(7,8)(27,28)/CRV:22.5/rA:29cCOCCCCCCCCCNCOCOCCOCCCCCCNOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s11;s20;d21;s22;d23;d20s24;s24;d26;d26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:1.29006
Area:555.632
Solvation:-12.6007
Coulombic:-77.0134
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:398.366
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:1.65
LogP (Chemaxon):1.03

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Descriptor Annotations

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