ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6501409

Chemical ID:

6501409

Name [?]:

1-(1H-inden-2-yl)azepane

SMILES [?]:

c1ccc2c(c1)CC(=C2)N3CCCCCC3

InChi [?]:

InChI=1/C15H19N/c1-2-6-10-16(9-5-1)15-11-13-7-3-4-8-14(13)12-15/h3-4,7-8,11H,1-2,5-6,9-10,12H2

InChi Info:

AuxInfo=1/0/N:13,14,2,1,12,15,3,6,11,16,9,7,4,5,8,10/E:(1,2)(5,6)(9,10)/rA:16nCCCCCCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;s11;s12;s13;s14;s10s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77335
Area:	389.506
Solvation:	-0.964293
Coulombic:	-8.12577

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	213.318
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.78
LogP (Chemaxon):	2.64

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