ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7715296

Chemical ID:

7715296

Name [?]:

None

SMILES [?]:

CCOc1cc(c(cc1OCC)Cl)NC(=O)C

InChi [?]:

InChI=1/C12H16ClNO3/c1-4-16-11-6-9(13)10(14-8(3)15)7-12(11)17-5-2/h6-7H,4-5H2,1-3H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:12,1,17,11,2,8,5,15,7,6,9,4,13,14,16,10,3/rA:17nCCOCCCCCCOCCClNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s6;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆ClNO₃
All Atoms:	33
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	6.70964
Area:	447.773
Solvation:	-4.48469
Coulombic:	-33.532

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.31
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