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Common name


quinazamid

Formula


C7H7N3O2

CAS


61566-21-0

IUPAC name


2-(4-oxo-2,5-cyclohexadien-1-ylidene)hydrazinecarboxamide

SMILES


C1=CC(=O)C=CC1=NNC(=N)O

INCHI


InChI=1S/C7H7N3O2/c8-7(12)10-9-5-1-3-6(11)4-2-5/h1-4H,(H3,8,10,12)

Physicochemical Properties

Molecular weight:

165.054

Molar refractivity:

38.729

Num. bonds:

12

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

2

Complexity of system:

12.05

Lipophilicity

ALogP:

-0.907

MLogP:

1.68

XLogP:

-0.582

Water Solubility

CLogS:

-0.095

Geometric

PPSA-1:

236.598

PNSA-1:

239.724

RPCS:

3.127

RNCS:

5.314

THSA:

343.367

TPSA:

132.955

RHSA:

0.721

RPSA:

0.279

Electrostatic

RPCG:

0.237

RNCG:

0.271

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

58.53
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.557

QEF:

0.322

Gau:

5.68136