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C18H17N3O7 | Cheminformatics
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4-[[(E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

Molecular Formula : C18H17N3O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[[(E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is a drug-like molecule.

MolName : 4-[[(E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

MolecularFormula : C18H17N3O7

Smiles : [O-][N+](c1cc(/C=C(\C(NCCCC(O)=O)=O)/NC(c2ccco2)=O)ccc1)=O

InChI : InChI=1S/C18H17N3O7/c22-16(23)7-2-8-19-17(24)14(20-18(25)15-6-3-9-28-15)11-12-4-1-5-13(10-12)21(26)27/h1,3-6,9-11H,2,7-8H2,(H,19,24)(H,20,25)(H,22,23)

InChIK : NANLUKQKINHVKR-UHFFFAOYSA-N

TotalMolweight : 387.347

Molweight : 387.347

MonoisotopicMass : 387.106652

CLogP : 1.021

CLogS : -3.823

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 294.89

Relative PSA : 0.40581

PolarSurfaceArea : 154.46

Druglikeness : -3.6928

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 9

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 5

Amides : 2

AcidicOxygens : 2

StereoCon :

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