Q105013484

[object Object]
Name6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
WikidataQ105013484
Mol. formulaC9H10O4
CAS registry number-
Mol. weight182.1737

Representations

Temporary LOTUS idLTS0244734
Name6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
Canonical SMILESCC(=O)C1(O)C=CC=CC1C(=O)O
2D SMILESCC(=O)C1(O)C=CC=CC1C(=O)O
IUPAC name6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
InChIInChI=1S/C9H10O4/c1-6(10)9(13)5-3-2-4-7(9)8(11)12/h2-5,7,13H,1H3,(H,11,12)
InChIKeyGNYWBJRDQHPSJL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=CCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Glycyrrhiza  Glycyrrhiza glabra Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Pogostemon  Pogostemon cablin Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number23
Heavy atom number13
Bond count13
Number of carbons9
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 2
Alogp-0.45
Alogp20.2
Apol 25.7159
Bpol 12.8481
EccentricConnectivityIndexDescriptor 105
FmfDescriptor 0.4615
Fsp3 0.3333
FragmentComplexityDescriptor 373.04
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber222
Xlogp -0.274
ZagrebIndex 64
TopoPSA 74.6