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Chemical ID: 6927528
Chemical ID:
6927528
Name [?]:
2-[1-(4-methoxyphenyl)-2-oxo-2-phenyl-ethyl]propanedinitrile
SMILES [?]:
COc1ccc(cc1)C(C(C#N)C#N)C(=O)c2ccccc2
InChi [?]:
InChI=1/C18H14N2O2/c1-22-16-9-7-13(8-10-16)17(15(11-19)12-20)18(21)14-5-3-2-4-6-14/h2-10,15,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,5,7,4,8,11,13,6,17,10,3,9,15,12,14,16,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)/rA:22cCOCCCCCCCCCNCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;t11;s10;t13;s9;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O2 |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.51359 |
Area: | 485.675 |
Solvation: | -4.62828 |
Coulombic: | -20.6335 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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