ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7514968

Chemical ID:

7514968

Name [?]:

methyl 4-[2-(2-hydroxyethylsulfanyl)acetyl]aminobenzoate

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)CSCCO

InChi [?]:

InChI=1/C12H15NO4S/c1-17-12(16)9-2-4-10(5-3-9)13-11(15)8-18-7-6-14/h2-5,14H,6-8H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,6,10,7,9,17,16,14,5,8,12,3,11,18,13,4,2,15/E:(2,3)(4,5)/rA:18nCOCOCCCCCCNCOCSCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₄S
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	7.54555
Area:	482.171
Solvation:	-4.50873
Coulombic:	-56.5824

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.95
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value