Chemical ID: 7117090

c1cc(c(cc1[NH3+])Br)[NH+]2CCOCC2
Chemical ID:
7117090
Name [?]:
[3-bromo-4-(1-oxa-4-azoniacyclohex-4-yl)phenyl]ammonium
SMILES [?]:
c1cc(c(cc1[NH3+])Br)[NH+]2CCOCC2
InChi [?]:
InChI=1/C10H13BrN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,10,14,11,13,5,6,4,3,8,7,9,12/E:(3,4)(5,6)/rA:14nCCCCCCN+BrN+CCOCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H15BrN2O+2
All Atoms:29
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:-91.9076
Area:367.994
Solvation:-101.107
Coulombic:101.465
Bond Count [?]
All:15
Single:12
Double:3
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:259.143
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.81
LogP (Chemaxon):1.98

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Descriptor Annotations

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