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Chemical ID: 4868878

Chemical ID:

4868878

Name [?]:

7-(3-ethoxyphenyl)-4-phenyl-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene

SMILES [?]:

CCOc1cccc(c1)c2nnc3n2N=C(CS3)c4ccccc4

InChi [?]:

InChI=1/C18H16N4OS/c1-2-23-15-10-6-9-14(11-15)17-19-20-18-22(17)21-16(12-24-18)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,22,21,23,6,20,24,7,5,9,17,19,8,4,16,10,13,11,12,15,14,3,18/E:(4,5)(7,8)/rA:24nCCOCCCCCCCNNCNNCCSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s11;d12;s10s13;s14;d15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5062
Area:	532.78
Solvation:	-2.81336
Coulombic:	-21.3576

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.412
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.36
LogP (Chemaxon):	3.42

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