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Chemical ID: 6179152

Chemical ID:

6179152

Name [?]:

methyl 3-benzamido-4,5-dihydrothiophene-2-carboxylate

SMILES [?]:

COC(=O)C1=C(CCS1)NC(=O)c2ccccc2

InChi [?]:

InChI=1/C13H13NO3S/c1-17-13(16)11-10(7-8-18-11)14-12(15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,7,8,13,6,5,11,3,10,12,4,2,9/E:(3,4)(5,6)/rA:18nCOCOCCCCSNCOCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5s8;s6;s10;d11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.91728
Area:	439.476
Solvation:	-2.06962
Coulombic:	-43.0815

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	263.313
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.45
LogP (Chemaxon):	0.36

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