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Chemical ID: 7517910
Chemical ID:
7517910
Name [?]:
4-[2-(3-chloro-4-hydroxy-5-methoxy-phenyl)-1-cyano-vinyl]benzonitrile
SMILES [?]:
COc1cc(cc(c1O)Cl)C=C(C#N)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C17H11ClN2O2/c1-22-16-8-12(7-15(18)17(16)21)6-14(10-20)13-4-2-11(9-19)3-5-13/h2-8,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,19,16,20,11,6,4,21,13,18,5,15,12,7,3,8,10,22,14,9,2/E:(2,3)(4,5)/rA:22nCOCCCCCCOClCCCNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;w11;s12;t13;s12;s15;d16;s17;d18;d15s19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClN2O2 |
All Atoms: | 33 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.96658 |
Area: | 504.61 |
Solvation: | -4.64868 |
Coulombic: | -31.5609 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.73 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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