Chemical ID: 6898146

Cc1ccc(cc1)OCCn2cnc3c(c2=O)cc(s3)c4ccccc4
Chemical ID:
6898146
Name [?]:
4-[2-(4-methylphenoxy)ethyl]-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)OCCn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C21H18N2O2S/c1-15-7-9-17(10-8-15)25-12-11-23-14-22-20-18(21(23)24)13-19(26-20)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,3,7,4,6,10,9,18,12,2,21,5,15,19,14,16,13,11,17,8,20/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O2S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.4485
Area:578.853
Solvation:-3.02279
Coulombic:-32.5648
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:362.446
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.88
LogP (Chemaxon):4.48

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Descriptor Annotations

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