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Chemical ID: 6877126

Chemical ID:

6877126

Name [?]:

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

SMILES [?]:

CCCCn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C19H22N2O2S/c1-4-6-11-21-12-20-18-17(19(21)22)16(13(3)24-18)14-7-9-15(10-8-14)23-5-2/h7-10,12H,4-6,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,15,2,23,3,17,21,18,20,4,6,13,16,19,12,9,8,10,7,5,11,22,14/E:(7,8)(9,10)/rA:24nCCCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s13;s12;s16;d17;s18;d19;d16s20;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₂S
All Atoms:	46
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.769
Area:	555.528
Solvation:	-3.1192
Coulombic:	-30.7746

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	342.456
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.59
LogP (Chemaxon):	3.94

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