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Chemical ID: 7310897

Chemical ID:

7310897

Name [?]:

2-(3,5-dimethylphenoxy)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene

SMILES [?]:

Cc1cc(cc(c1)Oc2c3ccsc3ncn2)C

InChi [?]:

InChI=1/C14H12N2OS/c1-9-5-10(2)7-11(6-9)17-13-12-3-4-18-14(12)16-8-15-13/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,11,12,3,7,5,16,2,4,6,10,9,14,17,15,8,13/E:(1,2)(6,7)(9,10)/rA:18nCCCCCCCOCCCCSCNCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d10s13;s14;d15;d9s16;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂OS
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.21195
Area:	433.184
Solvation:	-1.61765
Coulombic:	-20.9985

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	256.324
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.68
LogP (Chemaxon):	4.45

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