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Chemical ID: 4500519
Chemical ID:
4500519
Name [?]:
None
SMILES [?]:
CCOC(=O)C(C)Sc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C23H28N4O4S2/c1-5-30-22(28)13(2)32-21-18-17(24-12-25-21)16-14-10-23(3,4)31-11-15(14)19(26-20(16)33-18)27-6-8-29-9-7-27/h12-13H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,29,30,2,20,24,21,23,28,25,32,6,13,14,12,11,10,15,17,9,4,27,31,33,16,19,5,22,3,26,8,18/E:(3,4)(6,7)(8,9)/rA:33cCCOCOCCSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s19;s20;s21;s22;s19s23;s14;s25;s26;s13s27;s27;s27;s11;d31;d9s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O4S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1763 |
Area: | 693.009 |
Solvation: | -5.1489 |
Coulombic: | -58.3824 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 488.625 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.72 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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