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Chemical ID: 4751155

Chemical ID:

4751155

Name [?]:

3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1-methylsulfonyl-indazole

SMILES [?]:

Cc1ccc(n1c2c3c(cccc3F)n(n2)S(=O)(=O)C)C

InChi [?]:

InChI=1/C14H14FN3O2S/c1-9-7-8-10(2)17(9)14-13-11(15)5-4-6-12(13)18(16-14)21(3,19)20/h4-8H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,20,11,12,10,3,4,2,5,13,9,8,7,14,16,6,15,18,19,17/E:(1,2)(7,8)(9,10)(19,20)/CRV:21.6/rA:21nCCCCCNCCCCCCCFNNSOOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s9;d7s15;s15;d17;d17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄FN₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.3596
Area:	452.599
Solvation:	-3.95537
Coulombic:	-13.7269

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	307.344
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.17
LogP (Chemaxon):	2.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value