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Chemical ID: 6883290
Chemical ID:
6883290
Name [?]:
N-(3,4-dichlorophenyl)-2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-acetamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(c(c3)Cl)Cl)c4ccccc4
InChi [?]:
InChI=1/C21H15Cl2N3O2S/c1-12-18(13-5-3-2-4-6-13)19-20(29-12)24-11-26(21(19)28)10-17(27)25-14-7-8-15(22)16(23)9-14/h2-9,11H,10H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,17,18,21,12,8,2,24,16,19,20,13,3,4,5,10,23,22,7,15,9,14,11,6/E:(3,4)(5,6)/rA:29nCCCCCSNCNCOCCONCCCCCCClClCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s19;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15Cl2N3O2S |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1239 |
Area: | 635.415 |
Solvation: | -3.7615 |
Coulombic: | -43.8747 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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