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Chemical ID: 5123128

Chemical ID:

5123128

Name [?]:

N-[(8-hydroxy-7-quinolyl)-(2-thienyl)methyl]propanamide

SMILES [?]:

CCC(=O)NC(c1ccc2cccnc2c1O)c3cccs3

InChi [?]:

InChI=1/C17H16N2O2S/c1-2-14(20)19-16(13-6-4-10-22-13)12-8-7-11-5-3-9-18-15(11)17(12)21/h3-10,16,21H,2H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,12,20,11,19,9,8,13,21,10,7,18,3,15,6,16,14,5,4,17,22/rA:22cCCCONCCCCCCCCNCCOCCCCS/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s16;s6;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	9.01295
Area:	499.411
Solvation:	-3.47234
Coulombic:	-43.7158

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.387
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.01
LogP (Chemaxon):	2.69

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