ChemDB: Chemical Search
Download
Chemical ID: 4349187
Chemical ID:
4349187
Name [?]:
methyl 3-aminobenzothiophene-2-carboxylate
SMILES [?]:
COC(=O)c1c(c2ccccc2s1)N
InChi [?]:
InChI=1/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,11,7,12,6,5,3,14,4,2,13/rA:14nCOCOCCCCCCCCSN/rB:s1;s2;d3;s3;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s6;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52001 |
Area: | 361.742 |
Solvation: | -1.52353 |
Coulombic: | -38.1482 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 207.25 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.25 |
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 |
---|