Mrv1572004161622022D          

 18 14  0  0  0  0            999 V2000
    1.4208    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.9526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.2382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2530    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.1610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7780    0.4465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.6671    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280   -0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
M  CHG  5   6  -1   7  -1  13  -1  14  -1  16   4
M  END
> <DATABASE_ID>
CHEM001404

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[V+4].[H]\C(C(C)[O-])=C(/C)[O-].[H]\C(C(C)[O-])=C(/C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9O2.H2O.V/c2*1-4(6)3-5(2)7;;/h2*3-4,7H,1-2H3;1H2;/q2*-1;;+4/p-2/b2*5-3-;;

> <INCHI_KEY>
NXJSXZSKDPQXKX-XQGOTRMOSA-L

> <FORMULA>
C10H18O5V

> <MOLECULAR_WEIGHT>
269.191

> <EXACT_MASS>
269.059381

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
10.486985854166086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
vanadium(4+) ion bis((2Z)-pent-2-ene-2,4-bis(olate)) hydrate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.11117468499999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.790120285705168

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.483633074717588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7091162947915404

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
50.7402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanadium(4+) ion bis((2Z)-pent-2-ene-2,4-bis(olate)) hydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1642

> <NAME>
Vanadyl acetylacetonate

> <CAS>
3153-26-2

> <SYNONYMS>
Bis(acetylacetonato)oxovanadium; Bis(acetylacetonato)oxyvanadium; Oxobis(2,4-pentanedionato)vanadium; Oxobis(acetylacetonato)vanadium; Oxobis(pentane-2,4-dionato-O,O')vanadium; Vanadium oxyacetoacetonate; Vanadium, oxobis(2,4-pentanedionato)- (8CI); Vanadyl acetylacetonic acid; Vanadyl bis(2,4-pentanedionate); Vanadyl bis(acetylacetonate)

> <TYPES>
Organic Compound; Vanadium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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