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Chemical ID: 7199531
Chemical ID:
7199531
Name [?]:
2-[3-(4-allyloxy-2-methyl-benzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+](C)C)O)OCC=C
InChi [?]:
InChI=1/C25H27FN2O4/c1-5-14-32-17-10-11-18(16(2)15-17)23(29)21-22(19-8-6-7-9-20(19)26)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,30H,1,12-14H2,2-4H3/p+1
InChi Info:
AuxInfo=1/1/N:32,1,26,27,31,18,19,17,20,5,6,24,23,30,3,2,4,7,16,21,10,15,8,11,12,22,25,14,9,28,13,29/E:(3,4)/rA:32cCCCCCCCCOCCCONCCCCCCCFCCN+CCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s24;s25;s25;s11;s4;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28FN2O4+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.9727 |
Area: | 626.5 |
Solvation: | -37.6352 |
Coulombic: | -24.2782 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 439.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.18 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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