ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7091858

Chemical ID:

7091858

Name [?]:

ethyl 4-(2-thienylmethylamino)benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NCc2cccs2

InChi [?]:

InChI=1/C14H15NO2S/c1-2-17-14(16)11-5-7-12(8-6-11)15-10-13-4-3-9-18-13/h3-9,15H,2,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,15,7,11,8,10,17,13,6,9,14,4,12,5,3,18/E:(5,6)(7,8)/rA:18nCCOCOCCCCCCNCCCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₂S
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.88366
Area:	478.735
Solvation:	-2.08471
Coulombic:	-33.5373

Bond Count [?]

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

Chemical Properties

Molecular Weight:	261.34
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.8
LogP (Chemaxon):	2.7

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