ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7684665

Chemical ID:

7684665

Name [?]:

None

SMILES [?]:

COc1ccccc1NC(=O)c2c(cc(s2)C(=O)OC)O

InChi [?]:

InChI=1/C14H13NO5S/c1-19-10-6-4-3-5-8(10)15-13(17)12-9(16)7-11(21-12)14(18)20-2/h3-7,16H,1-2H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,20,6,5,7,4,14,8,13,3,15,12,10,17,9,21,11,18,2,19,16/rA:21nCOCCCCCCNCOCCCCSCOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s13;d14;s12s15;s15;d17;s17;s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃NO₅S
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	7.8213
Area:	500.162
Solvation:	-4.68277
Coulombic:	-64.3381

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.81
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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