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6622-07-7 molecular structure
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3-[(diphenylmethyl)carbamoyl]propanoic acid

ChemBase ID: 11042
Molecular Formular: C17H17NO3
Molecular Mass: 283.32178
Monoisotopic Mass: 283.12084341
SMILES and InChIs

SMILES:
N(C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)O
Canonical SMILES:
O=C(NC(c1ccccc1)c1ccccc1)CCC(=O)O
InChI:
InChI=1S/C17H17NO3/c19-15(11-12-16(20)21)18-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,19)(H,20,21)
InChIKey:
WYGOGSVHGJFUKT-UHFFFAOYSA-N

Cite this record

CBID:11042 http://www.chembase.cn/molecule-11042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(diphenylmethyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-(diphenylmethylcarbamoyl)propanoic acid
Synonyms
N-Benzhydrylsuccinamic acid
CAS Number
6622-07-7
MDL Number
MFCD01175776
PubChem SID
160974349
PubChem CID
245011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 245011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.391636  H Acceptors
H Donor LogD (pH = 5.5) 1.3876575 
LogD (pH = 7.4) -0.3674731  Log P 2.5269637 
Molar Refractivity 79.1513 cm3 Polarizability 30.839865 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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