ChemDB: Chemical Search
Download
Chemical ID: 4718584
Chemical ID:
4718584
Name [?]:
3-amino-3-(4-isopropylphenyl)-propanoic acid
SMILES [?]:
CC(C)c1ccc(cc1)C(CC(=O)O)N
InChi [?]:
InChI=1/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,11,2,4,7,10,12,15,13,14/E:(1,2)(3,4)(5,6)(14,15)/rA:15cCCCCCCCCCCCCOON/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s10;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.83318 |
Area: | 401.868 |
Solvation: | -2.21353 |
Coulombic: | -39.4825 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.269 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.19 |
LogP (Chemaxon): | -0.14 |
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 |
---|