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Chemical ID: 5048143
Chemical ID:
5048143
Name [?]:
ethyl 2-cyano-2-phenyl-butanoate
SMILES [?]:
CCC(C#N)(c1ccccc1)C(=O)OCC
InChi [?]:
InChI=1/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,9,8,10,7,11,4,6,12,3,5,13,14/E:(6,7)(8,9)/rA:16cCCCCNCCCCCCCOOCC/rB:s1;s2;s3;t4;s3;s6;d7;s8;d9;d6s10;s3;d12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.23932 |
Area: | 406.205 |
Solvation: | -1.91582 |
Coulombic: | -24.527 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 217.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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