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Chemical ID: 6623216
Chemical ID:
6623216
Name [?]:
3-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1)C(=Cc2ccc(c(c2)Cl)Cl)C#N
InChi [?]:
InChI=1/C16H11Cl2NO/c1-20-14-5-3-12(4-6-14)13(10-19)8-11-2-7-15(17)16(18)9-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,5,7,4,8,13,10,16,19,11,6,9,3,14,15,18,17,20,2/E:(3,4)(5,6)/rA:20nCOCCCCCCCCCCCCCCClClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s9;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11Cl2NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07922 |
Area: | 477.03 |
Solvation: | -2.84652 |
Coulombic: | -13.6595 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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