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Chemical ID: 4619948
Chemical ID:
4619948
Name [?]:
None
SMILES [?]:
CCCCCCSc1nnc2n1c3c(c4c(s3)COC(C4)(C)CC)c(=O)n2C
InChi [?]:
InChI=1/C20H28N4O2S2/c1-5-7-8-9-10-27-19-22-21-18-23(4)16(25)15-13-11-20(3,6-2)26-12-14(13)28-17(15)24(18)19/h5-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,22,28,2,23,3,4,5,6,21,18,15,16,14,25,13,11,8,20,10,9,27,12,26,19,7,17/rA:28cCCCCCCSCNNCNCCCCSCOCCCCCCONC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;d15;s13s16;s16;s18;s19;s15s20;s20;s20;s23;s14;d25;s11s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.387 |
Area: | 635.339 |
Solvation: | -2.49652 |
Coulombic: | -40.1685 |
Bond Count [?]
All: | 31 |
Single: | 26 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.36 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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