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Chemical ID: 6685134
Chemical ID:
6685134
Name [?]:
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
SMILES [?]:
CC(C)(C)C(=O)C(n1ccnc1)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,18,15,19,10,9,12,17,14,5,7,2,20,11,8,6,13/E:(1,2,3)(4,5)(6,7)/rA:20cCCCCCOCNCCNCOCCCCCCCl/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: | C15H17ClN2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.77041 |
Area: | 472.546 |
Solvation: | -4.04324 |
Coulombic: | -28.0523 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.76 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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