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Chemical ID: 4716250

Chemical ID:

4716250

Name [?]:

methyl [3-[(4-chlorophenyl)methoxy]-2-thienyl]aminoformate

SMILES [?]:

COC(=O)Nc1c(ccs1)OCc2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H12ClNO3S/c1-17-13(16)15-12-11(6-7-19-12)18-8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,14,18,15,17,8,9,12,13,16,7,6,3,19,5,4,2,11,10/E:(2,3)(4,5)/rA:19nCOCONCCCCSOCCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s7;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂ClNO₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.08929
Area:	494.068
Solvation:	-3.26241
Coulombic:	-42.5474

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.758
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.45
LogP (Chemaxon):	3.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value