ChemDB: Chemical Search
Download
Chemical ID: 4929450
Chemical ID:
4929450
Name [?]:
methyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILES [?]:
COC(=O)c1cc2cc(c(cc2cn1)O)O
InChi [?]:
InChI=1/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,8,11,13,7,12,5,9,10,3,14,16,15,4,2/rA:16nCOCOCCCCCCCCCNOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;s9;d10;s7s11;d12;d5s13;s10;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.3904 |
Area: | 386.406 |
Solvation: | -4.26975 |
Coulombic: | -56.7151 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 219.193 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.68 |
LogP (Chemaxon): | 1.11 |
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 |
---|