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Chemical ID: 7060730
Chemical ID:
7060730
Name [?]:
5-(3-bromo-4-hydroxy-5-methoxy-phenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3cc(c(c(c3)Br)O)OC
InChi [?]:
InChI=1/C20H19BrN2O6/c1-28-8-7-23-16(12-9-13(21)18(25)14(10-12)29-2)15(19(26)20(23)27)17(24)11-3-5-22-6-4-11/h3-6,9-10,16,25-26H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,15,19,16,18,4,3,25,21,14,20,24,22,7,6,12,23,8,9,26,17,5,13,27,11,10,2,28/E:(3,4)(5,6)/rA:29cCOCCNCCCCOOCOCCCNCCCCCCCCBrOOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;s23;s22;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O6 |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.50617 |
Area: | 611.714 |
Solvation: | -7.78667 |
Coulombic: | -76.6687 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.06 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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