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C8H10N4O | Cheminformatics

[(E)-2,3-dihydropyrrolizin-1-ylideneamino]urea

Molecular Formula : C8H10N4O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : [(E)-2,3-dihydropyrrolizin-1-ylideneamino]urea

MolecularFormula : C8H10N4O

Smiles : NC(N/N=C1/c2cccn2CC1)=O

InChI : InChI=1S/C8H10N4O/c9-8(13)11-10-6-3-5-12-4-1-2-7(6)12/h1-2,4H,3,5H2,(H3,9,11,13)

InChIK : BVOLUTNLKJMNSA-UHFFFAOYSA-N

TotalMolweight : 178.194

Molweight : 178.194

MonoisotopicMass : 178.085461

CLogP : 0.7737

CLogS : -1.706

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 137.18

Relative PSA : 0.4239

PolarSurfaceArea : 72.41

Druglikeness : 5.79

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 13

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon :

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