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Chemical ID: 4160951

Chemical ID:

4160951

Name [?]:

N-benzyl-N-methyl-9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-amine

SMILES [?]:

CN(Cc1ccccc1)C2=NS(=O)(=O)c3c2cccc3

InChi [?]:

InChI=1/C15H14N2O2S/c1-17(11-12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)20(18,19)16-15/h2-10H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,6,8,18,19,5,9,17,20,3,4,16,15,10,11,2,13,14,12/E:(3,4)(7,8)(18,19)/CRV:20.6/rA:20nCNCCCCCCCCNSOOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;s11;d12;d12;s12;s10s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.02356
Area:	449.325
Solvation:	-2.20956
Coulombic:	-15.9437

Bond Count [?]

All:	22
Single:	13
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	286.35
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.36
LogP (Chemaxon):	3.05

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