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Common name


spiroxamine

Formula


C18H35NO2

CAS


118134-30-8

IUPAC name


8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamine

SMILES


CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

INCHI


InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

Physicochemical Properties

Molecular weight:

298.275

Molar refractivity:

78.531

Num. bonds:

22

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

64.03

Lipophilicity

ALogP:

-0.446

MLogP:

3.11

XLogP:

4.705

Water Solubility

CLogS:

-4.037

Geometric

PPSA-1:

609.965

PNSA-1:

172.749

RPCS:

0.121

RNCS:

0

THSA:

764.629

TPSA:

18.084

RHSA:

0.977

RPSA:

0.023

Electrostatic

RPCG:

0.107

RNCG:

0.223

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.273

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

22.9
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.798

QEF:

0.685

Gau:

6.18184