Mrv1652304272018172D
10 10 0 0 0 0 999 V2000
-1.6500 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1434 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 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005403
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CC=CC(CC)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-3-8-6-5-7-9(4-2)10-8/h5-7H,3-4H2,1-2H3
> <INCHI_KEY>
WHTDCOSHHMXZNE-UHFFFAOYSA-N
> <FORMULA>
C9H13N
> <MOLECULAR_WEIGHT>
135.21
> <EXACT_MASS>
135.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.403354629024737
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6-diethylpyridine
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
2.4193854209999994
> <ALOGPS_LOGS>
-1.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.189676338502452
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
42.3379
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylpyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005403
> <GENERIC_NAME>
2,6-Diethylpyridine
$$$$