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Chemical ID: 5215667

Chemical ID:

5215667

Name [?]:

7-phenyl-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5-diene

SMILES [?]:

c1ccc(cc1)C2CN3C=CSC3=N2

InChi [?]:

InChI=1/C11H10N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-7,10H,8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,10,11,8,4,7,13,14,9,12/E:(2,3)(4,5)/rA:14cCCCCCCCCNCCSCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9s12;s7d13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂S
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	1

ZAP Information [?]

Total:	7.32195
Area:	362.918
Solvation:	-1.751
Coulombic:	-14.4954

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	202.277
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.71
LogP (Chemaxon):	3.04

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