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Chemical ID: 6650877
Chemical ID:
6650877
Name [?]:
2-cyano-3-[4-(p-tolylmethoxy)phenyl]-prop-2-enoic acid
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C(C#N)C(=O)O
InChi [?]:
InChI=1/C18H15NO3/c1-13-2-4-15(5-3-13)12-22-17-8-6-14(7-9-17)10-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,12,14,11,15,16,18,8,2,13,5,17,10,20,19,21,22,9/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:22nCCCCCCCCOCCCCCCCCCNCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;t18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14709 |
Area: | 518.677 |
Solvation: | -3.81983 |
Coulombic: | -39.8556 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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