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Chemical ID: 7022623
Chemical ID:
7022623
Name [?]:
2-[4-[3-(4-allyloxy-2-methyl-benzoyl)-1-(2-dimethylaminoethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C27H31N3O6/c1-5-14-35-20-10-11-21(17(2)15-20)25(32)23-24(30(13-12-29(3)4)27(34)26(23)33)18-6-8-19(9-7-18)36-16-22(28)31/h5-11,15,24,33H,1,12-14,16H2,2-4H3,(H2,28,31)
InChi Info:
AuxInfo=1/1/N:36,1,30,31,35,17,21,18,20,5,6,28,27,34,3,23,2,16,19,4,7,24,10,15,8,11,12,26,29,14,25,9,32,13,33,22/E:(3,4)(6,7)(8,9)/rA:36cCCCCCCCCOCCCONCCCCCCCOCCONCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;s27;s28;s29;s29;s11;s4;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O6 |
All Atoms: | 67 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.54883 |
Area: | 738.422 |
Solvation: | -8.91172 |
Coulombic: | -87.7472 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 493.552 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.59 |
LogP (Chemaxon): | -0.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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