Common name
dinopenton
Formula
C15H20N2O7
CAS
5386-57-2
IUPAC name
2-(1-methylbutyl)-4,6-dinitrophenyl 1-methylethyl carbonate
SMILES
CCCC(C)c1cc(cc(c1OC(=O)OC(C)C)N(=O)=O)N(=O)=O
INCHI
InChI=1S/C15H20N2O7/c1-5-6-10(4)12-7-11(16(19)20)8-13(17(21)22)14(12)24-15(18)23-9(2)3/h7-10H,5-6H2,1-4H3
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
Num. double bonds:
Num. triple bonds:
Num. heavy atoms:
Num. nitrogen atom:
Num. oxygen atoms:
Num. sulphur atoms :
Num. P atoms:
Num. halogen atoms:
Num. H-bond acc:
Num. H-bond donors:
Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
RPCS:
RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 9
Frac. of Rot. bonds:
AgroPAD
Photostability
Num. arom. bonds:
Num. arom. atoms:
Num. arom. rings:
Num. rings:
Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau:
