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Chemical ID: 7022887
Chemical ID:
7022887
Name [?]:
2-[4-[4-hydroxy-3-(4-methylbenzoyl)-1-(3-morpholinopropyl)-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C27H31N3O6/c1-18-3-5-20(6-4-18)25(32)23-24(19-7-9-21(10-8-19)36-17-22(28)31)30(27(34)26(23)33)12-2-11-29-13-15-35-16-14-29/h3-10,24,33H,2,11-17H2,1H3,(H2,28,31)
InChi Info:
AuxInfo=1/1/N:1,28,3,7,4,6,17,21,18,20,29,27,31,35,32,34,23,2,16,5,19,24,10,15,8,11,12,26,30,14,25,9,36,13,33,22/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:36cCCCCCCCCOCCCONCCCCCCCOCCONCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;s27;s28;s29;s30;s31;s32;s33;s30s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O6 |
All Atoms: | 67 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1907 |
Area: | 767.379 |
Solvation: | -8.99376 |
Coulombic: | -87.5268 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 493.552 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.02 |
LogP (Chemaxon): | -0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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