ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7701467

Chemical ID:

7701467

Name [?]:

None

SMILES [?]:

COC(=O)c1ccc(c(c1)NC(=O)C2CCCCC2)Cl

InChi [?]:

InChI=1/C15H18ClNO3/c1-20-15(19)11-7-8-12(16)13(9-11)17-14(18)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,6,7,10,14,5,8,9,12,3,20,11,13,4,2/E:(3,4)(5,6)/rA:20nCOCOCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s16;s17;s14s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈ClNO₃
All Atoms:	38
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	9.66466
Area:	484.431
Solvation:	-2.44611
Coulombic:	-41.2319

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.75
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