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MFCD04973337 molecular structure
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(pyridin-2-yl)urea

ChemBase ID: 74381
Molecular Formular: C6H7N3O
Molecular Mass: 137.13928
Monoisotopic Mass: 137.05891186
SMILES and InChIs

SMILES:
n1c(cccc1)NC(=O)N
Canonical SMILES:
NC(=O)Nc1ccccn1
InChI:
InChI=1S/C6H7N3O/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10)
InChIKey:
MQDVUDAZJMZQMF-UHFFFAOYSA-N

Cite this record

CBID:74381 http://www.chembase.cn/molecule-74381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pyridin-2-yl)urea
IUPAC Traditional name
pyridin-2-ylurea
Synonyms
Pyridin-2-yl-urea
MDL Number
MFCD04973337
PubChem SID
162039300
PubChem CID
202697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0956 external link Add to cart Please log in.
Data Source Data ID
PubChem 202697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.912739  H Acceptors
H Donor LogD (pH = 5.5) 0.24421985 
LogD (pH = 7.4) 0.25405562  Log P 0.25419575 
Molar Refractivity 37.7543 cm3 Polarizability 13.630699 Å3
Polar Surface Area 68.01 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

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PATENTS

PATENTS

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