Home > Compound List > Compound details
MFCD01126987 molecular structure
click picture or here to close

7-aminospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate

ChemBase ID: 73365
Molecular Formular: C12H15N3O
Molecular Mass: 217.267
Monoisotopic Mass: 217.12151212
SMILES and InChIs

SMILES:
N1=c2c(=[N+](C31CCCCC3)[O-])cccc2N
Canonical SMILES:
Nc1cccc2=[N+](C3(N=c12)CCCCC3)[O-]
InChI:
InChI=1S/C12H15N3O/c13-9-5-4-6-10-11(9)14-12(15(10)16)7-2-1-3-8-12/h4-6H,1-3,7-8,13H2
InChIKey:
ZONRWCNYSIYWPQ-UHFFFAOYSA-N

Cite this record

CBID:73365 http://www.chembase.cn/molecule-73365.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-aminospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate
IUPAC Traditional name
7-aminospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate
Synonyms
4-Amino-2-spirocyclohexyl-2H-benzimidazol-1-oxide, tech.
MDL Number
MFCD01126987
PubChem SID
162038285
PubChem CID
736468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0125 external link Add to cart Please log in.
Data Source Data ID
PubChem 736468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9877437  LogD (pH = 7.4) 1.999182 
Log P 1.9993298  Molar Refractivity 66.6096 cm3
Polarizability 23.238676 Å3 Polar Surface Area 67.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle