ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4163050

Chemical ID:

4163050

Name [?]:

methyl 2-amino-4-(4-ethylphenyl)-thiophene-3-carboxylate

SMILES [?]:

CCc1ccc(cc1)c2csc(c2C(=O)OC)N

InChi [?]:

InChI=1/C14H15NO2S/c1-3-9-4-6-10(7-5-9)11-8-18-13(15)12(11)14(16)17-2/h4-8H,3,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,4,8,5,7,10,3,6,9,13,12,14,18,15,16,11/E:(4,5)(6,7)/rA:18nCCCCCCCCCCSCCCOOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.30265
Area:	442.88
Solvation:	-1.76934
Coulombic:	-38.3575

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	261.34
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.68
LogP (Chemaxon):	3.6

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