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141505-33-1 molecular structure
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1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide

ChemBase ID: 312863
Molecular Formular: C14H12N6O
Molecular Mass: 280.28468
Monoisotopic Mass: 280.10725903
SMILES and InChIs

SMILES:
C(#N)C(=NNc1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N
Canonical SMILES:
N#CC(=NNc1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N
InChI:
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
InChIKey:
WHXMKTBCFHIYNQ-SECBINFHSA-N

Cite this record

CBID:312863 http://www.chembase.cn/molecule-312863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide
IUPAC Traditional name
levosimendan
Synonyms
Levosimendan
CAS Number
141505-33-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2446 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 113.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 10.534338 
H Acceptors H Donor
LogD (pH = 5.5) 2.0628319  LogD (pH = 7.4) 2.159906 
Log P 2.1616182  Molar Refractivity 77.6308 cm3
Polarizability 27.841526 Å3

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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