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Chemical ID: 6747839
Chemical ID:
6747839
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-1-methyl-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)C)c3cccc(c3)[N+](=O)[O-])O
InChi [?]:
InChI=1/C19H16N2O5/c1-11-6-8-12(9-7-11)17(22)15-16(20(2)19(24)18(15)23)13-4-3-5-14(10-13)21(25)26/h3-10,16,22H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,19,18,20,3,7,4,6,22,2,5,17,21,9,10,8,14,12,11,23,26,15,13,24,25/E:(6,7)(8,9)(25,26)/CRV:21.5/rA:26cCCCCCCCCCCNCOCOCCCCCCCN+OO-O/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s10;s17;d18;s19;d20;d17s21;s21;d23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O5 |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.97628 |
Area: | 506.255 |
Solvation: | -8.68008 |
Coulombic: | -55.9478 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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