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Chemical ID: 6898140

Cc1ccc(cc1)OCCn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

Chemical ID:

6898140

Name [?]:

7-(4-fluorophenyl)-4-[2-(4-methylphenoxy)ethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

Cc1ccc(cc1)OCCn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H17FN2O2S/c1-14-2-8-17(9-3-14)26-11-10-24-13-23-20-19(21(24)25)18(12-27-20)15-4-6-16(22)7-5-15/h2-9,12-13H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,22,26,23,25,4,6,10,9,19,12,2,21,24,5,18,15,14,16,27,13,11,17,8,20/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCOCCNCNCCCOCCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇FN₂O₂S
All Atoms:	44
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3627
Area:	570.31
Solvation:	-3.89503
Coulombic:	-35.2748

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	380.436
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.37
LogP (Chemaxon):	4.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value