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Chemical ID: 6835228

Chemical ID:

6835228

Name [?]:

7-(4-ethoxyphenyl)-8-methyl-4-propyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCCn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C18H20N2O2S/c1-4-10-20-11-19-17-16(18(20)21)15(12(3)23-17)13-6-8-14(9-7-13)22-5-2/h6-9,11H,4-5,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,14,2,22,16,20,17,19,3,5,12,15,18,11,8,7,9,6,4,10,21,13/E:(6,7)(8,9)/rA:23nCCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;d9;s8;d11;s7s12;s12;s11;s15;d16;s17;d18;d15s19;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₂S
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0843
Area:	527.686
Solvation:	-3.10788
Coulombic:	-30.4587

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.43
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.02
LogP (Chemaxon):	3.54

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