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Chemical ID: 7117090
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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