Mrv0541 02241223312D          

  9  9  0  0  0  0            999 V2000
    1.6923    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026215

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CC1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3

> <INCHI_KEY>
ZAJDAGLJUKMNJL-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.529246016118968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.3173076323333333

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52600895511009

> <JCHEM_PKA_STRONGEST_BASIC>
10.794520447702366

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
36.2397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Norhygrine

> <TYPES>
PFAS; Phytotoxin

$$$$