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C24H24N4O8 | Cheminformatics
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5-(diaminomethylideneamino)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid

Molecular Formula : C24H24N4O8 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
5-(diaminomethylideneamino)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid is not a drug-like molecule.

MolName : 5-(diaminomethylideneamino)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid

MolecularFormula : C24H24N4O8

Smiles : NC(N)=NCCCC(C(O)=O)NC(C(Oc1c2ccc(O)c1)=C(c(cc1)cc3c1OCCO3)C2=O)=O

InChI : InChI=1S/C24H24N4O8/c25-24(26)27-7-1-2-15(23(32)33)28-22(31)21-19(12-3-6-16-18(10-12)35-9-8-34-16)20(30)14-5-4-13(29)11-17(14)36-21/h3-6,10-11,15,29H,1-2,7-9H2,(H,28,31)(H,32,33)(H4,25,26,27)/t15-/m0/s1

InChIK : BRZHNKBKRRMYHY-HNNXBMFYSA-N

TotalMolweight : 496.475

Molweight : 496.475

MonoisotopicMass : 496.159416

CLogP : 0.0542

CLogS : -4.087

H Acceptors : 12

H Donors : 5

TotalSurfaceArea : 357.66

Relative PSA : 0.41612

PolarSurfaceArea : 195.79

Druglikeness : -14.798

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47222

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 1

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Click to Load Molecule:
1 - 5-(diaminomethylideneamino)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid
2 - 5-(diaminomethylideneamino)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoic acid
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