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Chemical ID: 4161625
Chemical ID:
4161625
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4cc(ccc4Cl)Cl)C1
InChi [?]:
InChI=1/C18H16Cl2N4O2S/c1-9-2-4-11-14(6-9)27-17-16(11)18(26)24(23-22-17)8-15(25)21-13-7-10(19)3-5-12(13)20/h3,5,7,9H,2,4,6,8H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,4,23,27,20,15,2,21,5,24,19,6,16,9,8,10,26,25,18,14,13,12,17,11,7/rA:27cCCCCCCSCCCONNNCCONCCCCCCClClC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s12;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16Cl2N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3546 |
Area: | 608.646 |
Solvation: | -2.86152 |
Coulombic: | -36.8334 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 423.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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