Mrv1652304272018172D
10 10 0 0 0 0 999 V2000
0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005404
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CC(CC)=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-3-8-5-9(4-2)7-10-6-8/h5-7H,3-4H2,1-2H3
> <INCHI_KEY>
SAVPSRHNNQVBLW-UHFFFAOYSA-N
> <FORMULA>
C9H13N
> <MOLECULAR_WEIGHT>
135.21
> <EXACT_MASS>
135.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.2403094679269
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5-diethylpyridine
> <ALOGPS_LOGP>
2.73
> <JCHEM_LOGP>
2.6715534976666664
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.028756497888176
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
43.1855
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-diethylpyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005404
> <GENERIC_NAME>
3,5-Diethylpyridine
$$$$