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Chemical ID: 4105155

Chemical ID:

4105155

Name [?]:

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

SMILES [?]:

CCCn1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C16H16N2O2S/c1-3-8-18-10-17-15-14(16(18)19)13(9-21-15)11-4-6-12(20-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,15,19,16,18,3,12,5,14,17,11,8,7,9,6,4,10,20,13/E:(4,5)(6,7)/rA:21nCCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;d9;s8;d11;s7s12;s11;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.81176
Area:	481.127
Solvation:	-3.21642
Coulombic:	-30.2573

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	300.377
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.74
LogP (Chemaxon):	3.21

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