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Chemical ID: 7311521
Chemical ID:
7311521
Name [?]:
None
SMILES [?]:
CC(C)C(C)NC(=O)CSc1nnc2n1c3ccccc3c(=O)n2CC=C
InChi [?]:
InChI=1/C19H23N5O2S/c1-5-10-23-17(26)14-8-6-7-9-15(14)24-18(23)21-22-19(24)27-11-16(25)20-13(4)12(2)3/h5-9,12-13H,1,10-11H2,2-4H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:27,1,3,5,26,19,18,20,17,25,9,2,4,21,16,7,22,14,11,6,13,12,24,15,8,23,10/E:(2,3)/rA:27cCCCCCNCOCSCNNCNCCCCCCCONCCC/rB:s1;s2;s2;s4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s14s22;s24;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O2S |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3196 |
Area: | 603.369 |
Solvation: | -2.76462 |
Coulombic: | -53.3817 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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