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Chemical ID: 5235454

Chemical ID:

5235454

Name [?]:

N-cyclohexyl-9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-amine

SMILES [?]:

c1ccc2c(c1)C(=NS2(=O)=O)NC3CCCCC3

InChi [?]:

InChI=1/C13H16N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:16,15,17,1,2,14,18,6,3,13,5,4,7,12,8,10,11,9/E:(2,3)(6,7)(16,17)/CRV:18.6/rA:18nCCCCCCCNSOONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;d9;d9;s7;s12;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.08689
Area:	430.826
Solvation:	-1.68375
Coulombic:	-19.9736

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	264.344
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.92
LogP (Chemaxon):	2.5

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