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5227-53-2 molecular structure
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azepane-2-carboxylic acid

ChemBase ID: 187875
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
C(=O)(C1NCCCCC1)O
Canonical SMILES:
OC(=O)C1CCCCCN1
InChI:
InChI=1S/C7H13NO2/c9-7(10)6-4-2-1-3-5-8-6/h6,8H,1-5H2,(H,9,10)
InChIKey:
OPFURXRZISKMJV-UHFFFAOYSA-N

Cite this record

CBID:187875 http://www.chembase.cn/molecule-187875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azepane-2-carboxylic acid
IUPAC Traditional name
azepane-2-carboxylic acid
Synonyms
azepane-2-carboxylic acid
CAS Number
5227-53-2
MDL Number
MFCD00457600
PubChem SID
164243785
PubChem CID
257788

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1577961  H Acceptors
H Donor LogD (pH = 5.5) -1.6795607 
LogD (pH = 7.4) -1.679605  Log P -1.6794542 
Molar Refractivity 37.2663 cm3 Polarizability 14.9515705 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.295 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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