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164256153 molecular structure
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(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200243
Molecular Formular: C17H19N3O3
Molecular Mass: 313.35106
Monoisotopic Mass: 313.14264148
SMILES and InChIs

SMILES:
c12c(C[C@@H]3N(C(=O)CN(C3=O)CCO)C2C)c2c([nH]1)cccc2
Canonical SMILES:
OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
InChI:
InChI=1S/C17H19N3O3/c1-10-16-12(11-4-2-3-5-13(11)18-16)8-14-17(23)19(6-7-21)9-15(22)20(10)14/h2-5,10,14,18,21H,6-9H2,1H3/t10?,14-/m0/s1
InChIKey:
XAMJMOMNYYXGTP-SBNLOKMTSA-N

Cite this record

CBID:200243 http://www.chembase.cn/molecule-200243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256153
PubChem CID
16399591

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16399591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.105912  H Acceptors
H Donor LogD (pH = 5.5) -0.04166031 
LogD (pH = 7.4) -0.041660316  Log P -0.04166031 
Molar Refractivity 84.743 cm3 Polarizability 33.677475 Å3
Polar Surface Area 76.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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