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Chemical ID: 6883325
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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