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13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
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ChemBase ID:
156200
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Molecular Formular:
C21H13N
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Molecular Mass:
279.33462
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Monoisotopic Mass:
279.10479942
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SMILES and InChIs
SMILES:
c1ccc2c(c1)ccc1c2cc2cc3ccccc3cc2n1
Canonical SMILES:
c1ccc2c(c1)cc1c(c2)nc2c(c1)c1ccccc1cc2
InChI:
InChI=1S/C21H13N/c1-2-7-16-13-21-17(11-15(16)6-1)12-19-18-8-4-3-5-14(18)9-10-20(19)22-21/h1-13H
InChIKey:
MRXMZJQYYWLOCW-UHFFFAOYSA-N
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Cite this record
CBID:156200 http://www.chembase.cn/molecule-156200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
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IUPAC Traditional name
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13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
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Synonyms
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Dibenz[a,i]acridine
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二苯并[a,i]吖啶
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CAS Number
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MDL Number
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Beilstein 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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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5.025241
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LogD (pH = 7.4)
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5.474605
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Log P
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5.485181
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Molar Refractivity
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88.9579 cm3
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Polarizability
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40.159622 Å3
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Polar Surface Area
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12.89 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent