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Chemical ID: 4161021

Chemical ID:

4161021

Name [?]:

9-(4-fluorophenyl)-3,8-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)C)c3ccc(cc3)F

InChi [?]:

InChI=1/C14H11FN2OS/c1-8-11(9-3-5-10(15)6-4-9)12-13(19-8)16-7-17(2)14(12)18/h3-7H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,14,18,15,17,8,2,13,16,3,4,5,10,19,7,9,11,6/E:(3,4)(5,6)/rA:19nCCCCCSNCNCOCCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s3;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁FN₂OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.85807
Area:	422.741
Solvation:	-2.71045
Coulombic:	-26.3373

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	274.314
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.06
LogP (Chemaxon):	2.78

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