ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4803694

Chemical ID:

4803694

Name [?]:

7-piperazin-1-yl-9-thia-8-azabicyclo[4.3.0]nona-2,4,7,10-tetraene

SMILES [?]:

c1ccc2c(c1)c(ns2)N3CCNCC3

InChi [?]:

InChI=1/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,14,11,15,5,4,7,13,8,10,9/E:(5,6)(7,8)/rA:15nCCCCCCCNSNCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;s12;s13;s10s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.75361
Area:	372.26
Solvation:	-1.55289
Coulombic:	-20.2557

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	219.307
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.28
LogP (Chemaxon):	2.46

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

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Chemical Mix	Source	External ID	Descriptor	Value