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Chemical ID: 5676813
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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