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MolName : [4-carboxy-4-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]butyl]-(diaminomethylidene)azanium

MolecularFormula : C22H22N4O6F

Smiles : NC(N)=[NH+]CCCC(C(O)=O)NC(C(Oc1c2ccc(O)c1)=C(c(cc1)ccc1F)C2=O)=O

InChI : InChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/p+1/t15-/m0/s1

InChIK : IGUYXYURIISSQA-HNNXBMFYSA-O

TotalMolweight : 457.437

Molweight : 457.437

MonoisotopicMass : 457.152339

CLogP : 0.1762

CLogS : -4.219

H Acceptors : 10

H Donors : 6

TotalSurfaceArea : 318.48

Relative PSA : 0.36837

PolarSurfaceArea : 178.94

Druglikeness : -10.384

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 3

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate