ChemDB: Chemical Search
Download
Chemical ID: 5757616
Chemical ID:
5757616
Name [?]:
2-phenoxybutanoic acid
SMILES [?]:
CCC(C(=O)O)Oc1ccccc1
InChi [?]:
InChI=1/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,12,9,13,8,3,4,5,6,7/E:(4,5)(6,7)(11,12)/rA:13cCCCCOOOCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.19424 |
Area: | 348.366 |
Solvation: | -2.51491 |
Coulombic: | -36.8992 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 180.2 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.2 |
LogP (Chemaxon): | 2.34 |
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 |
---|