ChemDB: Chemical Search
Download
Chemical ID: 7193572
Chemical ID:
7193572
Name [?]:
2-[3-(4-allyloxy-3-methyl-benzoyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CC[NH+](C)C)O
InChi [?]:
InChI=1/C25H27FN2O4/c1-5-14-32-20-11-8-18(15-16(20)2)23(29)21-22(17-6-9-19(26)10-7-17)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:11,1,30,31,10,21,25,5,22,24,6,28,27,9,3,2,20,4,23,7,14,19,12,15,16,26,29,18,13,32,17,8/E:(3,4)(6,7)(9,10)/rA:32cCCCCCCCOCCCCOCCCONCCCCCCCFCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28FN2O4+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.4952 |
Area: | 686.646 |
Solvation: | -40.6614 |
Coulombic: | -21.4871 |
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: | 3.97 |
LogP (Chemaxon): | 0.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|