Chemical ID: 3966930

C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C
Chemical ID:
3966930
Name [?]:
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-3-yl) 2-hydroxy-2-phenyl-acetate
SMILES [?]:
C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C
InChi [?]:
InChI=1/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,21,17,16,18,15,19,4,5,9,7,14,3,6,8,13,11,2,20,12,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:18+1/rA:21cCN+CCCCCCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s2s5;s6;s7;s3s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H24NO3+
All Atoms:21
Heavy Atoms:21
Chiral Atoms:3
ZAP Information [?]
Total:-17.5193
Area:476.584
Solvation:-29.4339
Coulombic:-13.5478
Bond Count [?]
All:23
Single:19
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:290.377
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.48
LogP (Chemaxon):-2.85

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