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Common name


dodicin

Formula


C18H39N3O2

CAS


6843-97-6

IUPAC name


N-[2-[[2-(dodecylamino)ethyl]amino]ethyl]glycine

SMILES


CCCCCCCCCCCCNCCNCCNCC(=O)O

INCHI


InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16-21-17-18(22)23/h19-21H,2-17H2,1H3,(H,22,23)

Physicochemical Properties

Molecular weight:

331.32

Molar refractivity:

68.079

Num. bonds:

22

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

3

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:

3

Complexity of system:

22.05

Lipophilicity

ALogP:

-7.428

MLogP:

2.89

XLogP:

4.191

Water Solubility

CLogS:

-6.246

Geometric

PPSA-1:

742.458

PNSA-1:

204.039

RPCS:

1.054

RNCS:

0

THSA:

895.85

TPSA:

50.647

RHSA:

0.946

RPSA:

0.054

Electrostatic

RPCG:

0.143

RNCG:

0.172

Flexibility

Num. Rot. bonds: 19

19

Frac. of Rot. bonds:

0.864

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

11

topoDiameter:

21

TopoPSA:

66.9
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.235

QEF:

0

Gau:

3.21682