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Chemical ID: 7091696
Chemical ID:
7091696
Name [?]:
3-[6-[1-(p-tolyl)-3-pyrrolidin-1-yl-prop-1-enyl]-2-pyridyl]prop-2-enoic acid
SMILES [?]:
Cc1ccc(cc1)C(=CCN2CCCC2)c3cccc(n3)C=CC(=O)O
InChi [?]:
InChI=1/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,13,14,18,19,17,3,7,4,6,22,23,9,12,15,10,2,5,20,8,16,24,21,11,25,26/E:(2,3)(7,8)(9,10)(14,15)(25,26)/rA:26nCCCCCCCCCCNCCCCCCCCCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;s12;s13;s11s14;s8;s16;d17;s18;d19;d16s20;s20;w22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O2 |
All Atoms: | 50 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9522 |
Area: | 591.932 |
Solvation: | -2.84611 |
Coulombic: | -39.663 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | -0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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