1-Oxo-1,2-dihydroisoquinoline-4-carboxylic acid
PubChem CID: 643161
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| Compound Synonyms | 34014-51-2, 1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid, 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid, 1-oxo-2H-isoquinoline-4-carboxylic acid, MFCD00140316, 4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, Bionet2_000184, 1-Hydroxyisoquinoline-4-carboxylic acid, MLS000756060, SCHEMBL2676355, CHEMBL1483323, DTXSID20349120, IMEDZEDITFIMAK-UHFFFAOYSA-N, HMS1364I08, HMS2618E04, BBL028267, STL374031, STL521410, AKOS005069162, AKOS024064577, AC-31848, SMR000337737, SY064927, DB-011875, CS-0007678, EN300-173241, 10B-046, Z1198151126, InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q9UNA4, Q13148 |
| Iupac Name | 1-oxo-2H-isoquinoline-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT48 |
| Xlogp | 0.6 |
| Molecular Formula | C10H7NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMEDZEDITFIMAK-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.79 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.267 |
| Compound Name | 1-Oxo-1,2-dihydroisoquinoline-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 189.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4897254285714285 |
| Inchi | InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14) |
| Smiles | C1=CC=C2C(=C1)C(=CNC2=O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all