Q104964401

[object Object]
Name(3s)-2-acetyl-3-(1-methylhydrazin-1-yl)butanedioic acid; oxindole
WikidataQ104964401
Mol. formulaC15H19N3O6
CAS registry number-
Mol. weight337.3285

Representations

Temporary LOTUS idLTS0208986
Name(3s)-2-acetyl-3-(1-methylhydrazin-1-yl)butanedioic acid; oxindole
Canonical SMILESCC(=O)C(C(=O)O)[C@@H](C(=O)O)N(C)N.OC1=Nc2ccccc2C1
2D SMILESCC(=O)C(C(=O)O)C(C(=O)O)N(C)N.OC1=Nc2ccccc2C1
IUPAC name(3S)-2-acetyl-3-(1-methylhydrazin-1-yl)butanedioic acid; 3H-indol-2-ol
InChIInChI=1S/C8H7NO.C7H12N2O5/c10-8-5-6-3-1-2-4-7(6)9-8;1-3(10)4(6(11)12)5(7(13)14)9(2)8/h1-4H,5H2,(H,9,10);4-5H,8H2,1-2H3,(H,11,12)(H,13,14)/t;4?,5-/m.0/s1
InChIKeyCMESIEJDJXFQEJ-IMPWDBNVSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CCc2ccccc12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Malvaceae  Hibiscus  Hibiscus moscheutos Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Amino acids and Peptides--

Molecular Properties

Total atom number26
Heavy atom number14
Bond count24
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.89
Alogp-0.28
Alogp20.08
Apol 47.1811
Bpol 24.9649
EccentricConnectivityIndexDescriptor 755359696
FmfDescriptor 0.375
Fsp3 0.3333
FragmentComplexityDescriptor 1297.09
PetitjeanNumber 0.999
LipinskiRuleOf5Failures 0
WienerPathNumber140000000253
Xlogp -1.268
ZagrebIndex 114
TopoPSA 153.52