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464877-92-7 molecular structure
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(2S,3R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ChemBase ID: 310671
Molecular Formular: C16H17NO4
Molecular Mass: 287.31048
Monoisotopic Mass: 287.11575803
SMILES and InChIs

SMILES:
C(=O)([C@@H]1C2C=CC([C@@H]1C(=O)O)C2)Nc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)NC(=O)[C@@H]1C2C=CC([C@@H]1C(=O)O)C2
InChI:
InChI=1S/C16H17NO4/c1-21-12-4-2-3-11(8-12)17-15(18)13-9-5-6-10(7-9)14(13)16(19)20/h2-6,8-10,13-14H,7H2,1H3,(H,17,18)(H,19,20)/t9?,10?,13-,14+/m1/s1
InChIKey:
BIZXJOLLOODDNH-FEZLSPKCSA-N

Cite this record

CBID:310671 http://www.chembase.cn/molecule-310671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
IUPAC Traditional name
(2S,3R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Synonyms
rac-(2S,3R)-3-{[(3-methoxyphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CAS Number
464877-92-7
MDL Number
MFCD08753001

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.09099273  LogD (pH = 7.4) -1.518447 
Log P 1.6933537  Molar Refractivity 78.6369 cm3
Polarizability 29.45762 Å3 Polar Surface Area 75.63 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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