ChemDB: Chemical Search
Download
Chemical ID: 3965360
Chemical ID:
3965360
Name [?]:
2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILES [?]:
CC(c1ccc(cc1)NCC(=C)C)C(=O)O
InChi [?]:
InChI=1/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:12,13,1,4,8,5,7,10,11,2,3,6,14,9,15,16/E:(4,5)(6,7)(15,16)/rA:16cCCCCCCCCNCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s2;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.35845 |
Area: | 424.613 |
Solvation: | -2.25688 |
Coulombic: | -39.9779 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 219.28 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.78 |
LogP (Chemaxon): | 1.95 |
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 |
---|