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Chemical ID: 7291143
Chemical ID:
7291143
Name [?]:
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
SMILES [?]:
CC(C)(C)C(=O)CCc1ccc(cc1)Cl
InChi [?]:
InChI=1/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,14,8,11,13,7,9,12,5,2,15,6/E:(1,2,3)(4,5)(7,8)/rA:15nCCCCCOCCCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17ClO |
All Atoms: | 32 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89716 |
Area: | 424.852 |
Solvation: | -1.72415 |
Coulombic: | -9.79591 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.726 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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