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84638-28-8 molecular structure
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(1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene

ChemBase ID: 128880
Molecular Formular: C19H22N2
Molecular Mass: 278.39138
Monoisotopic Mass: 278.17829871
SMILES and InChIs

SMILES:
C/C=C/1\CN2CC[C@H]1C(=C)c1c(CC2)c2ccccc2[nH]1
Canonical SMILES:
C/C=C/1\CN2CC[C@H]1C(=C)c1[nH]c3c(c1CC2)cccc3
InChI:
InChI=1S/C19H22N2/c1-3-14-12-21-10-8-15(14)13(2)19-17(9-11-21)16-6-4-5-7-18(16)20-19/h3-7,15,20H,2,8-12H2,1H3/t15-/m0/s1
InChIKey:
VAUGOKMDSLQYNG-HNNXBMFYSA-N

Cite this record

CBID:128880 http://www.chembase.cn/molecule-128880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
IUPAC Traditional name
(1R)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
Synonyms
Pericine
CAS Number
84638-28-8
PubChem SID
162223183
PubChem CID
71308255
6440735
Wikipedia Title
Pericine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.012266  H Acceptors
H Donor LogD (pH = 5.5) 0.9993996 
LogD (pH = 7.4) 2.7691298  Log P 3.5246012 
Molar Refractivity 89.82 cm3 Polarizability 35.51718 Å3
Polar Surface Area 19.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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REFERENCES

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