ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6720466

Chemical ID:

6720466

Name [?]:

2-(4-fluorobenzoyl)aminoethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCNC(=O)c1ccc(cc1)F

InChi [?]:

InChI=1/C11H15FN2O/c1-14(2)8-7-13-11(15)9-3-5-10(12)6-4-9/h3-6H,7-8H2,1-2H3,(H,13,15)/p+1

InChi Info:

AuxInfo=1/1/N:1,3,10,14,11,13,5,4,9,12,7,15,6,2,8/E:(1,2)(3,4)(5,6)/rA:15nCN+CCCNCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆FN₂O+
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.3446
Area:	400.784
Solvation:	-35.3642
Coulombic:	6.15249

Bond Count [?]

All:	15
Single:	11
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	211.256
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.44
LogP (Chemaxon):	1.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value