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Chemical ID: 6862376
Chemical ID:
6862376
Name [?]:
None
SMILES [?]:
Cc1ccccc1NC(=O)C(C)Sc2nnc3n2c4ccccc4c(c3)C
InChi [?]:
InChI=1/C21H20N4OS/c1-13-8-4-6-10-17(13)22-20(26)15(3)27-21-24-23-19-12-14(2)16-9-5-7-11-18(16)25(19)21/h4-12,15H,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,12,4,22,5,21,3,23,6,20,26,2,25,11,24,7,19,17,9,14,8,16,15,18,10,13/rA:27cCCCCCCCNCOCCSCNNCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s17d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4OS |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9153 |
Area: | 578.748 |
Solvation: | -2.5534 |
Coulombic: | -34.5272 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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