ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4420878

Chemical ID:

4420878

Name [?]:

N-[(2-chlorophenyl)methyl]-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide

SMILES [?]:

Cc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3ccccc3Cl

InChi [?]:

InChI=1/C19H19ClN2O2/c1-13-6-8-16(9-7-13)22-12-15(10-18(22)23)19(24)21-11-14-4-2-3-5-17(14)20/h2-9,15H,10-12H2,1H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,20,21,19,22,3,7,4,6,11,17,9,2,18,10,5,23,12,14,24,16,8,13,15/E:(6,7)(8,9)/rA:24cCCCCCCCNCCCCOCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s8s11;d12;s10;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₂O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6511
Area:	555.492
Solvation:	-3.23623
Coulombic:	-37.2679

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	342.819
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.01
LogP (Chemaxon):	2.9

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