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Chemical ID: 7085876
Chemical ID:
7085876
Name [?]:
7-chloro-1-(4-fluorophenyl)-heptan-1-one
SMILES [?]:
c1cc(ccc1C(=O)CCCCCCCl)F
InChi [?]:
InChI=1/C13H16ClFO/c14-10-4-2-1-3-5-13(16)11-6-8-12(15)9-7-11/h6-9H,1-5,10H2
InChi Info:
AuxInfo=1/0/N:11,12,10,13,9,1,5,2,4,14,6,3,7,15,16,8/E:(6,7)(8,9)/rA:16nCCCCCCCOCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClFO |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54589 |
Area: | 456.628 |
Solvation: | -2.86982 |
Coulombic: | -13.4982 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 242.717 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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