Q104911555

[object Object]
Name(1s,9s)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one
WikidataQ104911555
Mol. formulaC10H12N2O2
CAS registry number-
Mol. weight192.2149

Representations

Temporary LOTUS idLTS0245913
Name(1s,9s)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one
Canonical SMILESO=c1c(O)ccc2n1C[C@@H]1CN[C@H]2C1
2D SMILESO=c1c(O)ccc2n1CC1CNC2C1
IUPAC name(1S,9S)-5-hydroxy-7,11-diazatricyclo[7.2.1.0²,⁷]dodeca-2,4-dien-6-one
InChIInChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1
InChIKeyAFTDVOKQJZAVLI-BQBZGAKWSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=C2N(CC1)CC3CNC2C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Laburnum  Laburnum anagyroides Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Laburnum  Laburnum alpinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsPyridine alkaloids

Molecular Properties

Total atom number26
Heavy atom number14
Bond count16
Number of carbons10
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp0.67
Alogp20.45
Apol 29.4055
Bpol 16.7165
EccentricConnectivityIndexDescriptor 151
FmfDescriptor 0.8571
Fsp3 0.5
FragmentComplexityDescriptor 602.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber261
Xlogp 1.35
ZagrebIndex 80
TopoPSA 54.26