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87857-41-8 molecular structure
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(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

ChemBase ID: 126914
Molecular Formular: C16H15Cl2N
Molecular Mass: 292.203
Monoisotopic Mass: 291.05815485
SMILES and InChIs

SMILES:
Clc1ccc(cc1Cl)[C@H]1c2c(cccc2)[C@@H](N)CC1
Canonical SMILES:
N[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1
InChIKey:
SRPXSILJHWNFMK-ZBEGNZNMSA-N

Cite this record

CBID:126914 http://www.chembase.cn/molecule-126914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
IUPAC Traditional name
desmethylsertraline
Synonyms
Desmethylsertraline
CAS Number
87857-41-8
PubChem SID
162221240
PubChem CID
114743
Chemspider ID
102729
Wikipedia Title
Desmethylsertraline

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.7105585 
LogD (pH = 7.4) 2.4662852  Log P 4.7167196 
Molar Refractivity 80.9664 cm3 Polarizability 31.755754 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
uncontrolled expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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