Chemical ID: 6623216

COc1ccc(cc1)C(=Cc2ccc(c(c2)Cl)Cl)C#N
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

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Descriptor Annotations

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