ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4191251

Chemical ID:

4191251

Name [?]:

methyl 2-amino-4-(p-tolyl)thiophene-3-carboxylate

SMILES [?]:

Cc1ccc(cc1)c2csc(c2C(=O)OC)N

InChi [?]:

InChI=1/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(14)11(10)13(15)16-2/h3-7H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,3,7,4,6,9,2,5,8,12,11,13,17,14,15,10/E:(3,4)(5,6)/rA:17nCCCCCCCCCSCCCOOCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.67071
Area:	417.432
Solvation:	-1.76509
Coulombic:	-38.001

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.21
LogP (Chemaxon):	3.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value