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MFCD00171172 molecular structure
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2-[3-(4-chloro-3-nitrophenyl)prop-2-enamido]benzamide

ChemBase ID: 74557
Molecular Formular: C16H12ClN3O4
Molecular Mass: 345.73718
Monoisotopic Mass: 345.05163356
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1Cl)/C=C/C(=O)Nc1c(cccc1)C(=O)N)[O-]
Canonical SMILES:
O=C(Nc1ccccc1C(=O)N)/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C16H12ClN3O4/c17-12-7-5-10(9-14(12)20(23)24)6-8-15(21)19-13-4-2-1-3-11(13)16(18)22/h1-9H,(H2,18,22)(H,19,21)
InChIKey:
BTNLABUVKSQUSV-UHFFFAOYSA-N

Cite this record

CBID:74557 http://www.chembase.cn/molecule-74557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(4-chloro-3-nitrophenyl)prop-2-enamido]benzamide
IUPAC Traditional name
2-[3-(4-chloro-3-nitrophenyl)prop-2-enamido]benzamide
Synonyms
2-[3-(4-Chloro-3-nitrophenyl)prop-2-enoylamino]benzamide
MDL Number
MFCD00171172
PubChem SID
162039476
PubChem CID
924435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 924435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.877249  H Acceptors
H Donor LogD (pH = 5.5) 3.6150572 
LogD (pH = 7.4) 3.615056  Log P 3.6150572 
Molar Refractivity 92.5451 cm3 Polarizability 33.152008 Å3
Polar Surface Area 118.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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