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Chemical ID: 6548396

Chemical ID:

6548396

Name [?]:

ethyl 3-cyclohexylcarbonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate

SMILES [?]:

CCOC(=O)C1CC2CC(C1)CN(C2)C(=O)C3CCCCC3

InChi [?]:

InChI=1/C18H29NO3/c1-2-22-18(21)16-9-13-8-14(10-16)12-19(11-13)17(20)15-6-4-3-5-7-15/h13-16H,2-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,19,21,18,22,9,7,11,14,12,8,10,17,6,15,4,13,16,5,3/E:(4,5)(6,7)(9,10)(11,12)(13,14)/rA:22cCCOCOCCCCCCCNCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;s8s13;s13;d15;s15;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₉NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	9.44125
Area:	483.326
Solvation:	-2.6419
Coulombic:	-35.3465

Bond Count [?]

All:	24
Single:	22
Double:	2
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	307.428
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.04
LogP (Chemaxon):	2.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value