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Chemical ID: 5982333
Chemical ID:
5982333
Name [?]:
[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-pyrazol-3-yl]-morpholino-methanone
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N4CCOCC4
InChi [?]:
InChI=1/C21H20FN3O3/c1-27-18-8-2-15(3-9-18)19-14-20(21(26)24-10-12-28-13-11-24)25(23-19)17-6-4-16(22)5-7-17/h2-9,14H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,16,18,15,19,4,8,24,28,25,27,10,6,17,14,3,9,11,21,20,13,23,12,22,2,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCOCCCCCCCCCNNCCCCCCFCONCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1602 |
Area: | 574.525 |
Solvation: | -6.20293 |
Coulombic: | -41.5638 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.26 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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