ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7702124

Chemical ID:

7702124

Name [?]:

None

SMILES [?]:

CCCCC(=O)Nc1cc(ccc1Cl)C(=O)OCC

InChi [?]:

InChI=1/C14H18ClNO3/c1-3-5-6-13(17)16-12-9-10(7-8-11(12)15)14(18)19-4-2/h7-9H,3-6H2,1-2H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,19,2,18,3,4,11,12,9,10,13,8,5,15,14,7,6,16,17/rA:19nCCCCCONCCCCCCClCOOCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s10;d15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈ClNO₃
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	10.1675
Area:	506.406
Solvation:	-2.49269
Coulombic:	-40.8966

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.65
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

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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