ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4686596

Chemical ID:

4686596

Name [?]:

1-(2-furylsulfonyl)benzotriazole

SMILES [?]:

c1ccc2c(c1)nnn2S(=O)(=O)c3ccco3

InChi [?]:

InChI=1/C10H7N3O3S/c14-17(15,10-6-3-7-16-10)13-9-5-2-1-4-8(9)11-12-13/h1-7H

InChi Info:

AuxInfo=1/0/N:1,2,15,6,3,14,16,5,4,13,7,8,9,11,12,17,10/E:(14,15)/CRV:17.6/rA:17nCCCCCCNNNSOOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;d10;d10;s10;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₇N₃O₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.81423
Area:	393.475
Solvation:	-3.02264
Coulombic:	-16.2412

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	249.247
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.69
LogP (Chemaxon):	1.9

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value