ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5634270

Chemical ID:

5634270

Name [?]:

N-(5-chloro-8-quinolyl)methanesulfonamide

SMILES [?]:

CS(=O)(=O)Nc1ccc(c2c1nccc2)Cl

InChi [?]:

InChI=1/C10H9ClN2O2S/c1-16(14,15)13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6,13H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,8,7,13,10,9,6,11,16,12,5,3,4,2/E:(14,15)/CRV:16.6/rA:16nCSOONCCCCCCNCCCCl/rB:s1;d2;d2;s2;s5;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₉ClN₂O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.29101
Area:	398.577
Solvation:	-2.67342
Coulombic:	-15.2465

Bond Count [?]

All:	17
Single:	10
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	256.709
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.99
LogP (Chemaxon):	1.16

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