ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7257795

Chemical ID:

7257795

Name [?]:

ethyl 4-(3-methylsulfanylpropanoylamino)benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)CCSC

InChi [?]:

InChI=1/C13H17NO3S/c1-3-17-13(16)10-4-6-11(7-5-10)14-12(15)8-9-18-2/h4-7H,3,8-9H2,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,18,2,7,11,8,10,15,16,6,9,13,4,12,14,5,3,17/E:(4,5)(6,7)/rA:18nCCOCOCCCCCCNCOCCSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₃S
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58182
Area:	490.928
Solvation:	-2.69139
Coulombic:	-40.8769

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	267.345
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.5
LogP (Chemaxon):	2.15

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