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Chemical ID: 4897532
Chemical ID:
4897532
Name [?]:
None
SMILES [?]:
CCOC(=O)C(C(=O)C)Sc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C24H28N4O5S2/c1-5-32-23(30)18(13(2)29)34-22-19-17(25-12-26-22)16-14-10-24(3,4)33-11-15(14)20(27-21(16)35-19)28-6-8-31-9-7-28/h12,18H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,31,32,2,22,26,23,25,30,27,34,7,15,16,14,13,6,12,17,19,11,4,29,33,35,18,21,8,5,24,3,28,10,20/E:(3,4)(6,7)(8,9)/rA:35cCCOCOCCOCSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s3;d4;s4;s6;d7;s7;s6;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s21;s22;s23;s24;s21s25;s16;s27;s28;s15s29;s29;s29;s13;d33;d11s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O5S2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7892 |
Area: | 716.466 |
Solvation: | -6.12246 |
Coulombic: | -64.435 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 516.635 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.43 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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