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Chemical ID: 5248322
Chemical ID:
5248322
Name [?]:
4-benzyl-3-methoxy-5H-furan-2-one
SMILES [?]:
COC1=C(COC1=O)Cc2ccccc2
InChi [?]:
InChI=1/C12H12O3/c1-14-11-10(8-15-12(11)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,9,5,10,4,3,7,8,2,6/E:(3,4)(5,6)/rA:15nCOCCCOCOCCCCCCC/rB:s1;s2;d3;s4;s5;s3s6;d7;s4;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.21867 |
Area: | 377.111 |
Solvation: | -3.2091 |
Coulombic: | -29.4653 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.222 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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