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Chemical ID: 5133557
Chemical ID:
5133557
Name [?]:
2-[(4-methoxyphenyl)methylene]cyclopentan-1-one
SMILES [?]:
COc1ccc(cc1)C=C2CCCC2=O
InChi [?]:
InChI=1/C13H14O2/c1-15-12-7-5-10(6-8-12)9-11-3-2-4-13(11)14/h5-9H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,5,7,4,8,9,6,10,3,14,15,2/E:(5,6)(7,8)/rA:15nCOCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;s10s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32629 |
Area: | 382.21 |
Solvation: | -3.22895 |
Coulombic: | -15.6555 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 202.249 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.0 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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