ChemDB: Chemical Search
Download
Chemical ID: 5837498
Chemical ID:
5837498
Name [?]:
4-oxo-4-(2-thienylmethylamino)butanoic acid
SMILES [?]:
c1cc(sc1)CNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C9H11NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,5,6,3,8,12,7,9,13,14,4/E:(12,13)/rA:14nCCCSCCNCOCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO3S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31035 |
Area: | 406.594 |
Solvation: | -2.8545 |
Coulombic: | -45.9638 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 213.255 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -0.15 |
LogP (Chemaxon): | 0.2 |
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 |
---|