Mrv1652306031606372D          

 16 16  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043124

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OCCCCl)C=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3

> <INCHI_KEY>
JHFBALWBVABSLF-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO4

> <MOLECULAR_WEIGHT>
245.66

> <EXACT_MASS>
245.0454856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.51071539221531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.3223370570000004

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619913693392228

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
60.517800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro-

> <CAS>
92878-95-0

$$$$