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Chemical ID: 5658761
Chemical ID:
5658761
Name [?]:
4-[3-(o-tolyl)prop-2-enoyl]benzonitrile
SMILES [?]:
Cc1ccccc1C=CC(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C17H13NO/c1-13-4-2-3-5-15(13)10-11-17(19)16-8-6-14(12-18)7-9-16/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,14,16,13,17,8,9,18,2,15,7,12,10,19,11/E:(6,7)(8,9)/rA:19nCCCCCCCCCCOCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65836 |
Area: | 451.706 |
Solvation: | -2.6343 |
Coulombic: | -13.9428 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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