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Chemical ID: 4712436

Chemical ID:

4712436

Name [?]:

3-(3-pyridyl)-2-thia-6-azabicyclo[5.4.0]undeca-3,5,8,10,12-pentaene

SMILES [?]:

c1ccc2c(c1)N=CC=C(S2)c3cccnc3

InChi [?]:

InChI=1/C14H10N2S/c1-2-6-14-12(5-1)16-9-7-13(17-14)11-4-3-8-15-10-11/h1-10H

InChi Info:

AuxInfo=1/0/N:1,2,14,13,6,3,9,15,8,17,12,5,10,4,16,7,11/rA:17nCCCCCCNCCCSCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s10;s10;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.22063
Area:	408.151
Solvation:	-1.98314
Coulombic:	-11.7094

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	238.309
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.49
LogP (Chemaxon):	2.18

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