Chemical ID: 7977947

COc1ccc(cc1\C=C(/C#N)\C(=O)O)Cl
Chemical ID:
7977947
Name [?]:
3-(5-chloro-2-methoxy-phenyl)-2-cyano-prop-2-enoic acid
SMILES [?]:
COc1ccc(cc1\C=C(/C#N)\C(=O)O)Cl
InChi [?]:
InChI=1/C11H8ClNO3/c1-16-10-3-2-9(12)5-7(10)4-8(6-13)11(14)15/h2-5H,1H3,(H,14,15)/b8-4+
InChi Info:
AuxInfo=1/1/N:1,5,4,9,7,11,8,10,6,3,13,16,12,14,15,2/E:(14,15)/rA:16nCOCCCCCCCCCNCOOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;t11;s10;d13;s13;s6;/rC:-.4274,1.45,-.189;-.2712,.0323,-.1016;-1.5062,-.5082,-.2515;-2.6058,.3117,-.4508;-3.863,-.239,-.6033;-4.0389,-1.6148,-.5595;-2.9601,-2.448,-.3626;-1.6766,-1.9039,-.2114;-.5242,-2.7813,-.0022;-.6757,-3.9661,.687;-1.9222,-4.27,1.3231;-2.911,-4.5111,1.8277;.4419,-4.9167,.7687;1.5001,-4.6587,.2287;.2938,-6.0751,1.4426;-5.6269,-2.289,-.7533;

Chemical Details

Atom Count
Formula:C11H8ClNO3
All Atoms:24
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:7.12826
Area:412.246
Solvation:-3.17788
Coulombic:-38.308
Bond Count [?]
All:24
Single:18
Double:5
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:237.639
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.67
LogP (Chemaxon):2.26

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Descriptor Annotations

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