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Chemical ID: 5267716
Chemical ID:
5267716
Name [?]:
None
SMILES [?]:
CC(C)CNc1nc2c(c3c(s2)CN(CC3)C)c(=O)n1c4cccc(c4)Cl
InChi [?]:
InChI=1/C20H23ClN4OS/c1-12(2)10-22-20-23-18-17(15-7-8-24(3)11-16(15)27-18)19(26)25(20)14-6-4-5-13(21)9-14/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,17,23,24,22,16,15,26,4,13,2,25,21,10,11,9,8,18,6,27,5,7,14,20,19,12/E:(1,2)/rA:27cCCCCNCNCCCCSCNCCCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;s9;d10;s8s11;s11;s13;s14;s10s15;s14;s9;d18;s6s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23ClN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.07 |
Area: | 603.513 |
Solvation: | -2.01786 |
Coulombic: | -41.4283 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.942 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.73 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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