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Chemical ID: 6712034

Chemical ID:

6712034

Name [?]:

3-(1-azoniacyclohept-1-yl)-N-(3-fluorophenyl)-propanamide

SMILES [?]:

c1cc(cc(c1)F)NC(=O)CC[NH+]2CCCCCC2

InChi [?]:

InChI=1/C15H21FN2O/c16-13-6-5-7-14(12-13)17-15(19)8-11-18-9-3-1-2-4-10-18/h5-7,12H,1-4,8-11H2,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:16,17,15,18,1,6,2,11,14,19,12,4,5,3,9,7,8,13,10/E:(1,2)(3,4)(9,10)/rA:19nCCCCCCFNCOCCN+CCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂FN₂O+
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.921
Area:	457.381
Solvation:	-33.3555
Coulombic:	7.72197

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	265.346
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.34
LogP (Chemaxon):	2.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value