5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Formula:C17H11N3O5Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid is a drug-like molecule.

MolName	5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
MolecularFormula	C17H11N3O5Cl2S
Smiles	[O-][N+](c(cc(/C=C/C(NC(Nc(ccc(Cl)c1)c1C(O)=O)=S)=O)cc1)c1Cl)=O
InChI	InChI=1S/C17H11Cl2N3O5S/c18-10-3-5-13(11(8-10)16(24)25)20-17(28)21-15(23)6-2-9-1-4-12(19)14(7-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)
InChIK	DLAJSEYPUIEINM-UHFFFAOYSA-N
TotalMolweight	440.262
Molweight	440.262
MonoisotopicMass	438.979646
CLogP	3.0942
CLogS	-5.988
H Acceptors	8
H Donors	3
TotalSurfaceArea	311.51
Relative PSA	0.38689
PolarSurfaceArea	156.34
Druglikeness	-5.4488
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; thio-amide/urea
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Amides	1
AcidicOxygens	2
StereoCon

Click to Load Molecule:

1 - 5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid | 2 - 5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Request More Details | 5-chloro-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments