Q105006057

[object Object]
Name(2r)-6-hydroxy-2-[(4r)-2-iminoimidazolidin-4-yl]-6-methylheptanoic acid
WikidataQ105006057
Mol. formulaC11H21N3O3
CAS registry number-
Mol. weight243.3032

Representations

Temporary LOTUS idLTS0071618
Name(2r)-6-hydroxy-2-[(4r)-2-iminoimidazolidin-4-yl]-6-methylheptanoic acid
Canonical SMILESCC(C)(O)CCC[C@@H](C(=O)O)[C@@H]1CNC(=N)N1
2D SMILESCC(C)(O)CCCC(C(=O)O)C1CNC(=N)N1
IUPAC name(2R)-6-hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylheptanoic acid
InChIInChI=1S/C11H21N3O3/c1-11(2,17)5-3-4-7(9(15)16)8-6-13-10(12)14-8/h7-8,17H,3-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t7-,8+/m1/s1
InChIKeyGBSCWVANWSJNOB-SFYZADRCSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CNCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plumbaginaceae  Plumbago  Plumbago zeylanica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsHistidine alkaloids|Imidazole alkaloids|

Molecular Properties

Total atom number38
Heavy atom number17
Bond count17
Number of carbons11
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.74
Alogp0.16
Alogp20.03
Apol 39.0687
Bpol 25.2353
EccentricConnectivityIndexDescriptor 237
FmfDescriptor 0.2941
Fsp3 0.8182
FragmentComplexityDescriptor 1172.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber561
Xlogp 1.188
ZagrebIndex 82
TopoPSA 105.44