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Mukonal

PubChem CID: 504068

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Compound Synonyms Mukonal, 2-Hydroxy-9H-carbazole-3-carbaldehyde, 20323-67-5, 2-hydroxy-3-formylcarbazole, 2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9CI, CHEMBL1077147, CHEBI:172452
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 53.1
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCCC12
Np Classifier Class Carbazole alkaloids
Deep Smiles O=Ccccccc6O)))[nH]cc5cccc6
Heavy Atom Count 16.0
Classyfire Class Indoles and derivatives
Scaffold Graph Node Level C1CCC2C(C1)NC1CCCCC12
Classyfire Subclass Carbazoles
Isotope Atom Count 0.0
Molecular Complexity 281.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-hydroxy-9H-carbazole-3-carbaldehyde
Prediction Hob 1.0
Class Indoles and derivatives
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.0
Superclass Organoheterocyclic compounds
Subclass Carbazoles
Gsk 4 400 Rule True
Molecular Formula C13H9NO2
Scaffold Graph Node Bond Level c1ccc2c(c1)[nH]c1ccccc12
Prediction Swissadme 0.0
Inchi Key NEAHWGSQUXSRNW-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -4.355
Rotatable Bond Count 1.0
State Solid
Logd 2.95
Synonyms 2-Hydroxy-3-formylcarbazole, 2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9ci, mukonal
Esol Class Soluble
Functional Groups cC=O, cO, c[nH]c
Compound Name Mukonal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 211.063
Formal Charge 0.0
Monoisotopic Mass 211.063
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 211.22
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.606314
Inchi InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H
Smiles C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carbazoles
Np Classifier Superclass Tryptophan alkaloids