Mrv1652306031607222D          

 21 21  0  0  0  0            999 V2000
    6.1579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -0.0296   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043863

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCC1=CC=C(OCC(O)CN(N=O)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O4/c1-12(2)17(16-19)10-14(18)11-21-15-6-4-13(5-7-15)8-9-20-3/h4-7,12,14,18H,8-11H2,1-3H3

> <INCHI_KEY>
CHTOBGHTYDROBB-UHFFFAOYSA-N

> <FORMULA>
C15H24N2O4

> <MOLECULAR_WEIGHT>
296.367

> <EXACT_MASS>
296.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.039966577547865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-methoxyethyl)phenoxy]-3-[nitroso(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.990149408

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005602571515016

> <JCHEM_PKA_STRONGEST_BASIC>
3.1209678127454796

> <JCHEM_POLAR_SURFACE_AREA>
71.36

> <JCHEM_REFRACTIVITY>
82.05470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[isopropyl(nitroso)amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
potenziell: N-Nitrosometoprolol

> <CAS>
134720-05-1

$$$$