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23852-30-4 molecular structure
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8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

ChemBase ID: 88520
Molecular Formular: C18H9NO2S
Molecular Mass: 303.33456
Monoisotopic Mass: 303.03539953
SMILES and InChIs

SMILES:
s1c2ccccc2c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O
Canonical SMILES:
O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)sc2c1cccc2
InChI:
InChI=1S/C18H9NO2S/c20-17-11-6-5-10-9-3-1-2-4-13(9)22-14-8-7-12(18(21)19-17)15(11)16(10)14/h1-8H,(H,19,20,21)
InChIKey:
OCOXAILSDCIMAH-UHFFFAOYSA-N

Cite this record

CBID:88520 http://www.chembase.cn/molecule-88520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
IUPAC Traditional name
8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
Synonyms
1H-Benzo[3,4]isothiochromeno[7,8,1-def]isoquinoline-1,3(2H)-dione
1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione
2-Aza-6-thiabenzo[def]chrysene-1,3-dione
CAS Number
23852-30-4
PubChem SID
162075462
PubChem CID
21827968

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 21827968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.951076  H Acceptors
H Donor LogD (pH = 5.5) 3.5456135 
LogD (pH = 7.4) 3.5444236  Log P 3.5456288 
Molar Refractivity 87.5273 cm3 Polarizability 34.94652 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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