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Chemical ID: 7322654
Chemical ID:
7322654
Name [?]:
3-methoxy-4-[2-oxo-2-(4-propylphenyl)-ethoxy]-benzonitrile
SMILES [?]:
CCCc1ccc(cc1)C(=O)COc2ccc(cc2OC)C#N
InChi [?]:
InChI=1/C19H19NO3/c1-3-4-14-5-8-16(9-6-14)17(21)13-23-18-10-7-15(12-20)11-19(18)22-2/h5-11H,3-4,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,3,5,9,16,6,8,15,18,22,12,4,17,7,10,14,19,23,11,20,13/E:(5,6)(8,9)/rA:23nCCCCCCCCCCOCOCCCCCCOCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO3 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14272 |
Area: | 554.24 |
Solvation: | -6.71327 |
Coulombic: | -25.8174 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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