ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4718929

Chemical ID:

4718929

Name [?]:

1H-indol-3-yl-pyrrolidin-1-yl-methanone

SMILES [?]:

c1ccc2c(c1)c(c[nH]2)C(=O)N3CCCC3

InChi [?]:

InChI=1/C13H14N2O/c16-13(15-7-3-4-8-15)11-9-14-12-6-2-1-5-10(11)12/h1-2,5-6,9,14H,3-4,7-8H2

InChi Info:

AuxInfo=1/0/N:1,2,14,15,6,3,13,16,8,5,7,4,10,9,12,11/E:(3,4)(7,8)/rA:16nCCCCCCCCNCONCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;d10;s10;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.66419
Area:	381.034
Solvation:	-1.86165
Coulombic:	-28.8512

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	214.263
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.15
LogP (Chemaxon):	1.92

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