Chemical ID: 5614100

COc1ccc(cc1)C(CC(=O)c2ccccc2)C(C#N)C#N
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

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