ChemDB: Chemical Search
Download
Chemical ID: 7977947
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|