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Chemical ID: 4589348
Chemical ID:
4589348
Name [?]:
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILES [?]:
CC(C)(C)C(=O)C(n1cncn1)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,18,15,19,11,9,17,14,5,7,2,20,10,12,8,6,13/E:(1,2,3)(4,5)(6,7)/rA:20cCCCCCOCNCNCNOCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;s8d11;s7;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16ClN3O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.95388 |
Area: | 472.021 |
Solvation: | -4.84663 |
Coulombic: | -26.7708 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.749 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.72 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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