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Chemical ID: 4897506
Chemical ID:
4897506
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccc(cc4Cl)Cl)c5ccccc5)C1
InChi [?]:
InChI=1/C23H19Cl2N3OS2/c1-27-10-9-17-19(12-27)31-21-20(17)22(29)28(16-5-3-2-4-6-16)23(26-21)30-13-14-7-8-15(24)11-18(14)25/h2-8,11H,9-10,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,30,18,19,4,3,21,31,16,17,20,25,5,22,6,9,8,10,13,24,23,14,2,12,11,15,7/E:(3,4)(5,6)/rA:31cCNCCCCSCCCONCNSCCCCCCCClClCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s20;s12;s25;d26;s27;d28;d25s29;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19Cl2N3OS2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.6419 |
Area: | 678.621 |
Solvation: | -2.32366 |
Coulombic: | -31.3885 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 488.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.34 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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