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735-97-7 molecular structure
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N'-[(1E)-2H-1,3-benzodioxol-5-ylmethylidene]pyridine-4-carbohydrazide

ChemBase ID: 179817
Molecular Formular: C14H11N3O3
Molecular Mass: 269.25544
Monoisotopic Mass: 269.08004123
SMILES and InChIs

SMILES:
C(=O)(N/N=C/c1cc2c(OCO2)cc1)c1ccncc1
Canonical SMILES:
O=C(c1ccncc1)N/N=C/c1ccc2c(c1)OCO2
InChI:
InChI=1S/C14H11N3O3/c18-14(11-3-5-15-6-4-11)17-16-8-10-1-2-12-13(7-10)20-9-19-12/h1-8H,9H2,(H,17,18)/b16-8+
InChIKey:
QWWUORAVCMVHAQ-LZYBPNLTSA-N

Cite this record

CBID:179817 http://www.chembase.cn/molecule-179817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[(1E)-2H-1,3-benzodioxol-5-ylmethylidene]pyridine-4-carbohydrazide
IUPAC Traditional name
N'-[(1E)-2H-1,3-benzodioxol-5-ylmethylidene]pyridine-4-carbohydrazide
Synonyms
Piperazide
CAS Number
735-97-7
PubChem SID
164235727
PubChem CID
6870681

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 6870681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8776455  H Acceptors
H Donor LogD (pH = 5.5) 1.3673413 
LogD (pH = 7.4) 1.3673995  Log P 1.3686957 
Molar Refractivity 71.8455 cm3 Polarizability 26.910124 Å3
Polar Surface Area 72.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Inhibitor of mycolic acid synthesis and disruption of the cell wall in susceptible organisms expand Show data source
Interferes with several bacterial Enzyme systems expand Show data source
Description
2 Isomers (4:1) expand Show data source
Application(s)
Tuberculostatic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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