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15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
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ChemBase ID:
108149
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Molecular Formular:
C28H12Cl2N2O4
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Molecular Mass:
511.31188
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Monoisotopic Mass:
510.01741223
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SMILES and InChIs
SMILES:
Clc1c2[nH]c3c4c(=O)c5ccccc5c(=O)c4cc(Cl)c3[nH]c2c2c(=O)c3ccccc3c(=O)c2c1
Canonical SMILES:
Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
InChI:
InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H
InChIKey:
UGCDBQWJXSAYIL-UHFFFAOYSA-N
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Cite this record
CBID:108149 http://www.chembase.cn/molecule-108149.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.37522
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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8.578861
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LogD (pH = 7.4)
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8.578861
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Log P
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8.578861
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Molar Refractivity
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136.768 cm3
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Polarizability
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51.19878 Å3
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Polar Surface Area
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92.34 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent