ChemDB: Chemical Search
Download
Chemical ID: 7975965
Chemical ID:
7975965
Name [?]:
2-cyano-3-[4-(2-methoxyphenoxy)phenyl]-prop-2-enoic acid
SMILES [?]:
COc1ccccc1Oc2ccc(cc2)\C=C(\C#N)/C(=O)O
InChi [?]:
InChI=1/C17H13NO4/c1-21-15-4-2-3-5-16(15)22-14-8-6-12(7-9-14)10-13(11-18)17(19)20/h2-10H,1H3,(H,19,20)/b13-10-
InChi Info:
AuxInfo=1/1/N:1,5,6,4,7,12,14,11,15,16,18,13,17,10,3,8,20,19,21,22,2,9/E:(6,7)(8,9)(19,20)/rA:22nCOCCCCCCOCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;t18;s17;d20;s20;/rC:-2.4774,1.0384,-1.9487;-1.5594,-.0519,-1.8457;-2.1995,-1.1514,-2.3257;-3.4995,-1.0487,-2.7943;-4.1489,-2.1674,-3.282;-3.5044,-3.3905,-3.3033;-2.2078,-3.5003,-2.8371;-1.5485,-2.3813,-2.3529;-.2729,-2.4873,-1.8943;.0958,-3.7824,-2.0571;.5989,-4.211,-3.2818;.9719,-5.5138,-3.4518;.8471,-6.4205,-2.3887;.3393,-5.9824,-1.1566;-.025,-4.6759,-.997;1.2446,-7.8183,-2.5646;2.4557,-8.1223,-3.1497;2.7588,-9.4756,-3.5066;2.9993,-10.5491,-3.7897;3.4353,-7.0574,-3.407;3.2384,-5.9351,-2.9833;4.5524,-7.3253,-4.1129;
Chemical Details
Atom Count
Formula: | C17H13NO4 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.98126 |
Area: | 492.571 |
Solvation: | -5.33302 |
Coulombic: | -45.9715 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.18 |
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 |
---|