Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -2.4747    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    4.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    5.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033335

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CC=C(CN2CCCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c12-8-10-4-3-9(13-10)7-11-5-1-2-6-11/h3-4,12H,1-2,5-8H2

> <INCHI_KEY>
POLAFJCRVYXYDM-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.2316

> <EXACT_MASS>
181.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31826805326381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.5333380500000001

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.726013847323866

> <JCHEM_PKA_STRONGEST_BASIC>
8.46549377789917

> <JCHEM_POLAR_SURFACE_AREA>
36.61

> <JCHEM_REFRACTIVITY>
51.226

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-(1-Pyrrolidinylmethyl)-2-furanmethanol

> <CAS>
61481-02-5

$$$$