Mrv1572004221606242D          

 16 16  0  0  0  0            999 V2000
    2.0469    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    1.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020110

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C2OCOC2=CC(CC(C)N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3.ClH/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11;/h4-5,7H,3,6,12H2,1-2H3;1H

> <INCHI_KEY>
HULCPMREEFWFRE-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO3

> <MOLECULAR_WEIGHT>
245.7

> <EXACT_MASS>
245.0818711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.495240433053972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine hydrochloride

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2698126836666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.989800197717996

> <JCHEM_POLAR_SURFACE_AREA>
53.71000000000001

> <JCHEM_REFRACTIVITY>
55.93530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MMDA hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(7-Methoxy-1,3-benzodioxol-5-yl)propan-2-amine hydrochloride

> <CAS>
60676-84-8

$$$$