Chemical ID: 5270775

CN1CCc2c(sc3c2c(=O)n(c(n3)SCc4c(cccc4Cl)Cl)c5ccccc5)C1
Chemical ID:
5270775
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCc4c(cccc4Cl)Cl)c5ccccc5)C1
InChi [?]:
InChI=1/C23H19Cl2N3OS2/c1-27-11-10-15-19(12-27)31-21-20(15)22(29)28(14-6-3-2-4-7-14)23(26-21)30-13-16-17(24)8-5-9-18(16)25/h2-9H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,20,26,30,19,21,4,3,31,16,25,5,17,18,22,6,9,8,10,13,24,23,14,2,12,11,15,7/E:(3,4)(6,7)(8,9)(17,18)(24,25)/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;s18;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:14.425
Area:668.073
Solvation:-2.27684
Coulombic:-31.5018
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

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Experimental Annotations

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Descriptor Annotations

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