ChemDB: Chemical Search
Download
Chemical ID: 3967027
Chemical ID:
3967027
Name [?]:
2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid
SMILES [?]:
CC(c1ccc(cc1)N2Cc3ccccc3C2=O)C(=O)O
InChi [?]:
InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,4,8,5,7,10,2,3,11,6,16,17,19,9,18,20,21/E:(6,7)(8,9)(20,21)/rA:21cCCCCCCCCNCCCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s9s16;d17;s2;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.61401 |
Area: | 467.061 |
Solvation: | -3.06252 |
Coulombic: | -44.8489 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.8 |
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 |
---|