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528-92-7 molecular structure
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[2-(propan-2-yl)pent-4-enoyl]urea

ChemBase ID: 130292
Molecular Formular: C9H16N2O2
Molecular Mass: 184.23554
Monoisotopic Mass: 184.12117776
SMILES and InChIs

SMILES:
O=C(NC(=O)N)C(C(C)C)CC=C
Canonical SMILES:
C=CCC(C(=O)NC(=O)N)C(C)C
InChI:
InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
InChIKey:
KSUUMAWCGDNLFK-UHFFFAOYSA-N

Cite this record

CBID:130292 http://www.chembase.cn/molecule-130292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yl)pent-4-enoyl]urea
IUPAC Traditional name
(2-isopropylpent-4-enoyl)urea
Synonyms
Apronal
CAS Number
528-92-7
PubChem SID
162224571
PubChem CID
10715
ATC CODE
N05CM12
CHEMBL
509282
Chemspider ID
10264
KEGG ID
D03975
Unique Ingredient Identifier
V18J24E25E
Wikipedia Title
Apronal

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.754021  H Acceptors
H Donor LogD (pH = 5.5) 1.1850334 
LogD (pH = 7.4) 1.1850147  Log P 1.1850337 
Molar Refractivity 50.3056 cm3 Polarizability 19.497524 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Excretion
Renal expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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