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Chemical ID: 7461972
Chemical ID:
7461972
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(hydroxy-phenyl-methylene)-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2
InChi [?]:
InChI=1/C19H17NO5/c1-24-13-9-8-12(10-14(13)25-2)16-15(18(22)19(23)20-16)17(21)11-6-4-3-5-7-11/h3-10,16,21H,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,15,19,5,4,7,14,6,3,8,12,11,13,21,23,25,20,22,24,2,9/E:(4,5)(6,7)/rA:25cCOCCCCCCOCCCCCCCCCCOCOCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO5 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.56381 |
Area: | 504.513 |
Solvation: | -7.04901 |
Coulombic: | -62.0964 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.98 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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