Mrv0541 09231415502D          

 15  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  6  7  3  0  0  0  0
  8  9  3  0  0  0  0
 10 11  3  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
M  CHG  8   1   1   2   1   3   4   4  -1   6  -1   8  -1  10  -1  12  -1
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
T3D0768

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[Fe+4].[N-]=O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <INCHI_IDENTIFIER>
InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q5*-1;+4;-1;2*+1

> <INCHI_KEY>
PECOKVKJVPMJBN-UHFFFAOYSA-N

> <FORMULA>
C5FeN6Na2O

> <MOLECULAR_WEIGHT>
261.918

> <EXACT_MASS>
261.927840135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
1.6908497027346385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁴-iron(4+) ion disodium pentakis(iminomethanide) oxoazanide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.26457021666666664

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4863513204084788

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ⁴-iron(4+) ion disodium pentakis(cyanide) nitric oxide anion

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0768

> <NAME>
Sodium nitroprusside

> <CAS>
14402-89-2

> <SYNONYMS>
C5FeN6O.2H2O.2Na; C5FeN6O.2Na; Disodium nitroprusside dihydrate; Disodium nitrosylpentacyanoferrate; Disodium pentacyanidonitrosylferrate; Disodium pentacyanonitrosylferrate; Disodium pentacyanonitrosylferrate(2-) dihydrate; Na2[Fe(CN)5(NO)]; Nipride; Nitropress; Nitroprusside sodium; Nitroprusside, disodium salt, dihydrate; SNP; Sodium nitroferricyanide; Sodium nitroferricyanide dihydrate; Sodium nitroprussate; Sodium nitroprussiate; Sodium nitroprussiate dihydrate; Sodium nitroprusside (anhydrous); Sodium nitroprusside anhydrous; Sodium nitroprusside dihydrate; Sodium nitrosylpentacyanoferrate; Sodium nitrosylpentacyanoferrate (III); Sodium nitrosylpentacyanoferrate(III) dihydrate; Sodium pentacyanidonitrosylferrate(2-); Sodium pentacyanidonitrosylferrate(III); Sodium pentacyanonitrosylferrate

> <TYPES>
Inorganic Compound; Cyanide Compound; Drug; Synthetic Compound

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