Chemical ID: 6883325

Cc1c(c2c(s1)ncn(c2=O)CCOc3ccccc3)c4ccc(cc4)Cl
Chemical ID:
6883325
Name [?]:
9-(4-chlorophenyl)-8-methyl-3-(2-phenoxyethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CCOc3ccccc3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H17ClN2O2S/c1-14-18(15-7-9-16(22)10-8-15)19-20(27-14)23-13-24(21(19)25)11-12-26-17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,16,20,22,26,23,25,12,13,8,2,21,24,15,3,4,5,10,27,7,9,11,14,6/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCSNCNCOCCOCCCCCCCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s3;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17ClN2O2S
All Atoms:44
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.6548
Area:584.638
Solvation:-3.96113
Coulombic:-31.2221
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:396.891
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.25
LogP (Chemaxon):4.78

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Descriptor Annotations

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