ChemDB: Chemical Search
Download
Chemical ID: 4987621
Chemical ID:
4987621
Name [?]:
4-(2,2-dimethylpropanoylamino)benzoic acid
SMILES [?]:
CC(C)(C)C(=O)Nc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,12,9,13,11,8,14,5,2,7,15,16,6/E:(1,2,3)(4,5)(6,7)(14,15)/rA:16nCCCCCONCCCCCCCOO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73876 |
Area: | 408.94 |
Solvation: | -2.48474 |
Coulombic: | -48.4959 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.74 |
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 |
---|