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Chemical ID: 7207768
Chemical ID:
7207768
Name [?]:
benzyl-[2-[(4-fluorophenyl)carbamoyl]ethyl]-methyl-ammonium
SMILES [?]:
C[NH+](CCC(=O)Nc1ccc(cc1)F)Cc2ccccc2
InChi [?]:
InChI=1/C17H19FN2O/c1-20(13-14-5-3-2-4-6-14)12-11-17(21)19-16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,10,12,9,13,4,3,15,16,11,8,5,14,7,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:21cCN+CCCONCCCCCCFCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s2;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20FN2O+ |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.2832 |
Area: | 499.434 |
Solvation: | -34.7691 |
Coulombic: | 7.40616 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 287.352 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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