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Chemical ID: 7272443

Chemical ID:

7272443

Name [?]:

5-(2-methoxyphenoxy)-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene

SMILES [?]:

Cc1c(sc2c1c(ncn2)Oc3ccccc3OC)C

InChi [?]:

InChI=1/C15H14N2O2S/c1-9-10(2)20-15-13(9)14(16-8-17-15)19-12-7-5-4-6-11(12)18-3/h4-8H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,19,15,14,16,13,9,2,3,17,12,6,7,5,8,10,18,11,4/rA:20nCCCSCCCNCNOCCCCCCOCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s14;d15;d12s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂O₂S
All Atoms:	34
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20736
Area:	454.905
Solvation:	-3.16525
Coulombic:	-27.9627

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	286.35
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.44
LogP (Chemaxon):	3.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value