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Chemical ID: 6839933
Chemical ID:
6839933
Name [?]:
2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-phenyl-propanamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14(20(26)24-17-11-7-4-8-12-17)25-13-23-21-19(22(25)27)18(15(2)28-21)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:13,1,26,20,25,27,19,21,24,28,18,22,8,12,2,23,17,3,4,14,5,10,7,16,9,15,11,6/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCCCCSNCNCOCCCONCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s3;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5942 |
Area: | 590.961 |
Solvation: | -3.17986 |
Coulombic: | -44.9601 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.16 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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