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Chemical ID: 5712128
Chemical ID:
5712128
Name [?]:
3-[2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxy-phenyl-methylene)-4,5-dioxo-pyrrolidin-1-yl]propanoic acid
SMILES [?]:
COc1cc(ccc1O)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCC(=O)O
InChi [?]:
InChI=1/C21H19NO7/c1-29-15-11-13(7-8-14(15)23)18-17(19(26)12-5-3-2-4-6-12)20(27)21(28)22(18)10-9-16(24)25/h2-8,11,18,23,26H,9-10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,6,7,26,25,4,13,5,8,3,27,11,10,12,20,22,24,9,28,29,19,21,23,2/E:(3,4)(5,6)(24,25)/rA:29cCOCCCCCCOCCCCCCCCCOCOCONCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s20;d22;s10s22;s24;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.18008 |
Area: | 585.386 |
Solvation: | -7.45457 |
Coulombic: | -92.0846 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.378 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.6 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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