ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4254052

Chemical ID:

4254052

Name [?]:

None

SMILES [?]:

COc1ccc-2c(c1)CCc3c2c(c(s3)N)C(=O)OC

InChi [?]:

InChI=1/C15H15NO3S/c1-18-9-4-5-10-8(7-9)3-6-11-12(10)13(14(16)20-11)15(17)19-2/h4-5,7H,3,6,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,9,4,5,10,8,7,3,6,11,12,13,14,17,16,18,2,19,15/rA:20nCOCCCCCCCCCCCCSNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6d11;s12;d13;s11s14;s14;s13;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17304
Area:	449.708
Solvation:	-3.06967
Coulombic:	-43.8934

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	289.351
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.22
LogP (Chemaxon):	2.52

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