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Chemical ID: 4638879
Chemical ID:
4638879
Name [?]:
None
SMILES [?]:
CCCCSc1nc2c(c3c(s2)CN(CC3)C)c(=O)n1c4ccc(cc4)C
InChi [?]:
InChI=1/C21H25N3OS2/c1-4-5-12-26-21-22-19-18(16-10-11-23(3)13-17(16)27-19)20(25)24(21)15-8-6-14(2)7-9-15/h6-9H,4-5,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,17,2,3,23,25,22,26,16,15,4,13,24,21,10,11,9,8,18,6,7,14,20,19,5,12/E:(6,7)(8,9)/rA:27cCCCCSCNCCCCSCNCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s9;d10;s8s11;s11;s13;s14;s10s15;s14;s9;d18;s6s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4337 |
Area: | 615.538 |
Solvation: | -1.9547 |
Coulombic: | -30.1964 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.37 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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