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Chemical ID: 7116911
Chemical ID:
7116911
Name [?]:
N-(3-chloro-4-fluoro-phenyl)-2-(1-oxa-4-azoniacyclohex-4-yl)acetamide
SMILES [?]:
c1cc(c(cc1NC(=O)C[NH+]2CCOCC2)Cl)F
InChi [?]:
InChI=1/C12H14ClFN2O2/c13-10-7-9(1-2-11(10)14)15-12(17)8-16-3-5-18-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,16,13,15,5,10,6,4,3,8,17,18,7,11,9,14/E:(3,4)(5,6)/rA:18nCCCCCCNCOCN+CCOCCClF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClFN2O2+ |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.5986 |
Area: | 438.434 |
Solvation: | -36.5595 |
Coulombic: | 3.53149 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 273.711 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.18 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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