ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7715294

Chemical ID:

7715294

Name [?]:

None

SMILES [?]:

COc1cc(c(cc1OC)Cl)NC(=O)c2ccco2

InChi [?]:

InChI=1/C13H12ClNO4/c1-17-11-6-8(14)9(7-12(11)18-2)15-13(16)10-4-3-5-19-10/h3-7H,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:10,1,17,16,18,7,4,6,5,15,8,3,13,11,12,14,9,2,19/rA:19nCOCCCCCCOCClNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;s12;d13;s13;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂ClNO₄
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	6.47841
Area:	455.878
Solvation:	-4.91854
Coulombic:	-43.777

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.88
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