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Chemical ID: 5247605
Chemical ID:
5247605
Name [?]:
3-methyl-3-(4-phenylphenyl)-butan-2-one
SMILES [?]:
CC(=O)C(C)(C)c1ccc(cc1)c2ccccc2
InChi [?]:
InChI=1/C17H18O/c1-13(18)17(2,3)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,6,16,15,17,14,18,9,11,8,12,2,13,10,7,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:18nCCOCCCCCCCCCCCCCCC/rB:s1;d2;s2;s4;s4;s4;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.39068 |
Area: | 432.725 |
Solvation: | -2.42745 |
Coulombic: | -10.1801 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.58 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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