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556-89-8 molecular structure
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nitrourea

ChemBase ID: 128634
Molecular Formular: CH3N3O3
Molecular Mass: 105.05282
Monoisotopic Mass: 105.01744097
SMILES and InChIs

SMILES:
C(=O)(N)N[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)NC(=O)N
InChI:
InChI=1S/CH3N3O3/c2-1(5)3-4(6)7/h(H3,2,3,5)
InChIKey:
CMUOJBJRZUHRMU-UHFFFAOYSA-N

Cite this record

CBID:128634 http://www.chembase.cn/molecule-128634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nitrourea
IUPAC Traditional name
urea, nitro-
Synonyms
N-Nitrourea
N-Nitrocarbamide
Nitrourea
CAS Number
556-89-8
PubChem SID
162222941
PubChem CID
62372
Chemspider ID
56160
Wikipedia Title
Nitrourea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1114306  H Acceptors
H Donor LogD (pH = 5.5) -1.8208224 
LogD (pH = 7.4) -1.8341703  Log P -0.8913994 
Molar Refractivity 20.251 cm3 Polarizability 7.1693516 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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