ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5845893

Chemical ID:

5845893

Name [?]:

1-azepan-1-yl-2-(5-fluoro-2-methyl-1H-indol-3-yl)-ethanone

SMILES [?]:

Cc1c(c2cc(ccc2[nH]1)F)CC(=O)N3CCCCCC3

InChi [?]:

InChI=1/C17H21FN2O/c1-12-14(15-10-13(18)6-7-16(15)19-12)11-17(21)20-8-4-2-3-5-9-20/h6-7,10,19H,2-5,8-9,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,17,20,7,8,16,21,5,12,2,6,3,4,9,13,11,10,15,14/E:(2,3)(4,5)(8,9)/rA:21nCCCCCCCCCNFCCONCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;s3;s12;d13;s13;s15;s16;s17;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁FN₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.25981
Area:	462.095
Solvation:	-3.29256
Coulombic:	-29.6077

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	288.36
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.07
LogP (Chemaxon):	2.98

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