727
  Mrv0541 02231214572D          

 15 14  0  0  0  0            999 V2000
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  6   4  -1   6  -1   7  -1  10   1  11   1  12   1
M  END
> <DATABASE_ID>
CHEM003961

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

> <INCHI_KEY>
SNIOPGDIGTZGOP-UHFFFAOYSA-N

> <FORMULA>
C3H5N3O9

> <MOLECULAR_WEIGHT>
227.0865

> <EXACT_MASS>
227.002578773

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
15.559656644152696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(nitrooxy)propan-2-yl nitrate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.9358406423333336

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.596258243303704

> <JCHEM_POLAR_SURFACE_AREA>
165.15

> <JCHEM_REFRACTIVITY>
40.5981

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroglycerin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nitroglycerin

> <CAS>
55-63-0

> <SYNONYMS>
Acetyl glyceryl ricinoleate; glycerol trinitrate; GLYCERYL-LACTO ESTERS OF FATTY ACIDS

$$$$