ChemDB: Chemical Search
Download
Chemical ID: 5614100
Chemical ID:
5614100
Name [?]:
2-[1-(4-methoxyphenyl)-3-oxo-3-phenyl-propyl]propanedinitrile
SMILES [?]:
COc1ccc(cc1)C(CC(=O)c2ccccc2)C(C#N)C#N
InChi [?]:
InChI=1/C19H16N2O2/c1-23-17-9-7-14(8-10-17)18(16(12-20)13-21)11-19(22)15-5-3-2-4-6-15/h2-10,16,18H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,5,7,4,8,10,20,22,6,13,19,3,9,11,21,23,12,2/E:(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/rA:23cCOCCCCCCCCCOCCCCCCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s9;s19;t20;s19;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.18863 |
Area: | 529.329 |
Solvation: | -5.0446 |
Coulombic: | -20.79 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|