ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6349039

Chemical ID:

6349039

Name [?]:

[2-(p-tolyl)-4-quinolyl]-pyrrolidin-1-yl-methanone

SMILES [?]:

Cc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)N4CCCC4

InChi [?]:

InChI=1/C21H20N2O/c1-15-8-10-16(11-9-15)20-14-18(21(24)23-12-4-5-13-23)17-6-2-3-7-19(17)22-20/h2-3,6-11,14H,4-5,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,22,23,12,15,3,7,4,6,21,24,9,2,5,11,10,16,8,18,17,20,19/E:(4,5)(8,9)(10,11)(12,13)/rA:24nCCCCCCCCCCCCCCCCNCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s10;d18;s18;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6756
Area:	515.348
Solvation:	-2.2081
Coulombic:	-24.8964

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	316.396
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.64
LogP (Chemaxon):	4.16

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