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Chemical ID: 7212513
Chemical ID:
7212513
Name [?]:
1-azepan-1-yl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-1-one
SMILES [?]:
Cc1cc(nn1C(C)C(=O)N2CCCCCC2)C(F)(F)F
InChi [?]:
InChI=1/C14H20F3N3O/c1-10-9-12(14(15,16)17)18-20(10)11(2)13(21)19-7-5-3-4-6-8-19/h9,11H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,14,15,13,16,12,17,3,2,7,4,9,18,19,20,21,5,11,6,10/E:(3,4)(5,6)(7,8)(15,16,17)/rA:21cCCCCNNCCCONCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s15;s11s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20F3N3O |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.80825 |
Area: | 456.983 |
Solvation: | -3.61632 |
Coulombic: | -39.7277 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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