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13448-22-1 molecular structure
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1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine

ChemBase ID: 126638
Molecular Formular: C19H21ClN2S
Molecular Mass: 344.90144
Monoisotopic Mass: 344.11139736
SMILES and InChIs

SMILES:
Clc1cc2c(Sc3ccccc3CC2N2CCN(C)CC2)cc1
Canonical SMILES:
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2
InChI:
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey:
XRYLGRGAWQSVQW-UHFFFAOYSA-N

Cite this record

CBID:126638 http://www.chembase.cn/molecule-126638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}-4-methylpiperazine
IUPAC Traditional name
clorotepine
Synonyms
VUFB-6281
VUFB-10030
Clorotepine
CAS Number
13448-22-1
PubChem SID
162220968
PubChem CID
1238
Chemspider ID
1201
Unique Ingredient Identifier
E65W20MU7A
Wikipedia Title
Clorotepine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1431653  LogD (pH = 7.4) 3.912068 
Log P 4.654212  Molar Refractivity 101.1195 cm3
Polarizability 39.238426 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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Legal Status
Rx-only expand Show data source

DETAILS

DETAILS

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REFERENCES

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