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Chemical ID: 6601253
Chemical ID:
6601253
Name [?]:
(4-cyanophenyl)methyl 2-(2-cyanophenoxy)acetate
SMILES [?]:
c1ccc(c(c1)C#N)OCC(=O)OCc2ccc(cc2)C#N
InChi [?]:
InChI=1/C17H12N2O3/c18-9-13-5-7-14(8-6-13)11-22-17(20)12-21-16-4-2-1-3-15(16)10-19/h1-8H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,19,16,20,21,7,14,10,18,15,5,4,11,22,8,12,9,13/E:(5,6)(7,8)/rA:22nCCCCCCCNOCCOOCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7946 |
Area: | 537.651 |
Solvation: | -4.64667 |
Coulombic: | -34.795 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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