ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6143971

Chemical ID:

6143971

Name [?]:

5-(2-furyl)-3-(2-thienyl)-2-thia-6-azabicyclo[5.4.0]undeca-5,8,10,12-tetraene

SMILES [?]:

c1ccc2c(c1)N=C(CC(S2)c3cccs3)c4ccco4

InChi [?]:

InChI=1/C17H13NOS2/c1-2-7-15-12(5-1)18-13(14-6-3-9-19-14)11-17(21-15)16-8-4-10-20-16/h1-10,17H,11H2

InChi Info:

AuxInfo=1/0/N:1,2,19,14,6,18,3,13,20,15,9,5,8,17,4,12,10,7,21,16,11/rA:21cCCCCCCNCCCSCCCCSCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;s4s10;s10;d12;s13;d14;s12s15;s8;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NOS₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0366
Area:	488.865
Solvation:	-2.18504
Coulombic:	-16.1878

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	311.423
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.96
LogP (Chemaxon):	4.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value