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Chemical ID: 5277872
Chemical ID:
5277872
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(c(c5)OC)OC
InChi [?]:
InChI=1/C25H23N3O5S/c1-13(2)11-19-26-27-25(34-19)28-21(14-9-10-17(31-3)18(12-14)32-4)20-22(29)15-7-5-6-8-16(15)33-23(20)24(28)30/h5-10,12-13,21H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,34,32,17,18,16,19,26,27,4,30,2,25,15,20,28,29,5,12,11,13,22,23,8,6,7,10,14,24,33,31,21,9/E:(1,2)/rA:34cCCCCCNNCSNCCCOCCCCCCOCCOCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s11;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2825 |
Area: | 685.529 |
Solvation: | -6.85572 |
Coulombic: | -53.1927 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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