ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7721792

Chemical ID:

7721792

Name [?]:

None

SMILES [?]:

CC(C)NCC(COc1ccccc1Cl)O

InChi [?]:

InChI=1/C12H18ClNO2/c1-9(2)14-7-10(15)8-16-12-6-4-3-5-11(12)13/h3-6,9-10,14-15H,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,12,11,13,10,5,7,2,6,14,9,15,4,16,8/E:(1,2)/rA:16cCCCNCCCOCCCCCCClO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈ClNO₂
All Atoms:	34
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	6.71652
Area:	449.335
Solvation:	-4.51685
Coulombic:	-33.5132

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.38
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