Q105214053

[object Object]
Name(e)-n-({5-[(s)-methanesulfinyl]-4-methoxy-[2,2'-bipyridin]-6-yl}methylidene)hydroxylamine
WikidataQ105214053
Mol. formulaC13H13N3O3S
CAS registry number-
Mol. weight291.3272

Representations

Temporary LOTUS idLTS0173347
Name(e)-n-({5-[(s)-methanesulfinyl]-4-methoxy-[2,2'-bipyridin]-6-yl}methylidene)hydroxylamine
Canonical SMILESCOc1cc(-c2ccccn2)nc(/C=N/O)c1[S@+](C)[O-]
2D SMILESCOc1cc(-c2ccccn2)nc(C=NO)c1[S+](C)[O-]
IUPAC name(E)-N-({5-[(S)-methanesulfinyl]-4-methoxy-[2,2'-bipyridin]-6-yl}methylidene)hydroxylamine
InChIInChI=1S/C13H13N3O3S/c1-19-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)20(2)18/h3-8,17H,1-2H3/b15-8+/t20-/m0/s1
InChIKeyPSADOHLLXYEDFL-FWAYRLMKSA-N
Deep SMILEScould not be computed
Murcko Frameworkn1ccccc1-c2ncccc2

Organism taxonomy


DomainPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Bacteria  Actinobacteria  Streptomycetaceae  Streptomyces  Streptomyces puniceus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
---

Molecular Properties

Total atom number33
Heavy atom number20
Bond count21
Number of carbons13
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp0.93
Alogp20.87
Apol 40.1543
Bpol 23.1457
EccentricConnectivityIndexDescriptor 293
FmfDescriptor 0.6
Fsp3 0.1538
FragmentComplexityDescriptor 776.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber781
Xlogp 0.224
ZagrebIndex 98
TopoPSA 90.66