Home > Compound List > Compound details
164256732 molecular structure
click picture or here to close

2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]pentanoic acid

ChemBase ID: 200822
Molecular Formular: C17H19NO6
Molecular Mass: 333.33586
Monoisotopic Mass: 333.12123733
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)CC(=O)NC(C(=O)O)CCC)ccc(c2C)O
Canonical SMILES:
CCCC(C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
InChI:
InChI=1S/C17H19NO6/c1-3-4-12(17(22)23)18-14(20)7-10-8-15(21)24-16-9(2)13(19)6-5-11(10)16/h5-6,8,12,19H,3-4,7H2,1-2H3,(H,18,20)(H,22,23)
InChIKey:
DNUSTSREINMNEP-UHFFFAOYSA-N

Cite this record

CBID:200822 http://www.chembase.cn/molecule-200822.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]pentanoic acid
IUPAC Traditional name
2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]pentanoic acid
PubChem SID
164256732
PubChem CID
5910529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5910529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3680642  H Acceptors
H Donor LogD (pH = 5.5) -0.27141473 
LogD (pH = 7.4) -1.6257577  Log P 1.8475093 
Molar Refractivity 85.5415 cm3 Polarizability 32.769234 Å3
Polar Surface Area 112.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds 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