Mrv1652309032023582D
9 8 0 0 0 0 999 V2000
0.1105 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 1 1 0 0 0 0
7 1 1 0 0 0 0
8 4 1 0 0 0 0
9 4 1 0 0 0 0
M END
> <DATABASE_ID>
NP0044394
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
> <INCHI_KEY>
XPPKVPWEQAFLFU-UHFFFAOYSA-N
> <FORMULA>
H4O7P2
> <MOLECULAR_WEIGHT>
177.9751
> <EXACT_MASS>
177.943225506
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
10.276038338742834
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(phosphonooxy)phosphonic acid
> <JCHEM_LOGP>
-1.4419023016666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.060391741362254
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858
> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002
> <JCHEM_REFRACTIVITY>
25.5248
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
pyrophosphoric acid
> <JCHEM_VEBER_RULE>
0
$$$$