Mrv0541 09071422382D          

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    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003588

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(C=CC3=C2C=C2C=CC4=CC=CC=C4C2=N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H

> <INCHI_KEY>
JNCSIWAONQTVCF-UHFFFAOYSA-N

> <FORMULA>
C21H13N

> <MOLECULAR_WEIGHT>
279.3346

> <EXACT_MASS>
279.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.24244282346283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.485181066999999

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.196099430017658

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
88.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4628

> <NAME>
Dibenz[a,h]acridine

> <CAS>
226-36-8

> <SYNONYMS>
Dibenz(a,h)acridine; Dibenz[<i>a</i>,<i>h</i>]acridine

> <TYPES>
Organic Compound; Pollutant; Cigarette Toxin; Synthetic Compound

$$$$