Mrv0541 02241223122D
7 6 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033457
> <DATABASE_NAME>
MIME
> <SMILES>
CCOCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
> <INCHI_KEY>
XHMWPVBQGARKQM-UHFFFAOYSA-N
> <FORMULA>
C5H12O2
> <MOLECULAR_WEIGHT>
104.1476
> <EXACT_MASS>
104.083729628
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
12.31569423702945
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-ethoxypropan-1-ol
> <ALOGPS_LOGP>
0.17
> <JCHEM_LOGP>
-0.1487848833333337
> <ALOGPS_LOGS>
0.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899710432740914
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052666567191237
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
28.918799999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.04e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-1-propanol
> <JCHEM_VEBER_RULE>
1
$$$$