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Common name


propamidine

Formula


C17H20N4O2

CAS


104-32-5

IUPAC name


4,4'-[1,3-propanediylbis(oxy)]bis[benzenecarboximidamide]

SMILES


C(COc1ccc(cc1)C(=N)N)COc1ccc(cc1)C(=N)N

INCHI


InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

Physicochemical Properties

Molecular weight:

312.159

Molar refractivity:

91.098

Num. bonds:

24

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

4

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

4

Complexity of system:

70.06

Lipophilicity

ALogP:

-0.004

MLogP:

2.67

XLogP:

1.316

Water Solubility

CLogS:

-3.851

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

151.079

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.333

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

118.2
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.989

QEF:

0.239

Gau:

5.97631