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Chemical ID: 5053972
Chemical ID:
5053972
Name [?]:
1-phenylethyl 3-phenylprop-2-enoate
SMILES [?]:
CC(c1ccccc1)OC(=O)C=Cc2ccccc2
InChi [?]:
InChI=1/C17H16O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,6,16,18,5,7,15,19,4,8,13,12,2,14,3,10,11,9/E:(4,5)(6,7)(8,9)(10,11)/rA:19cCCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30192 |
Area: | 449.883 |
Solvation: | -1.94516 |
Coulombic: | -23.5134 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 252.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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