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Chemical ID: 7314293
Chemical ID:
7314293
Name [?]:
None
SMILES [?]:
Cc1cc2nnc(n2c3c1cccc3)SC(C)C(=O)Nc4cccc(c4)C#N
InChi [?]:
InChI=1/C21H17N5OS/c1-13-10-19-24-25-21(26(19)18-9-4-3-8-17(13)18)28-14(2)20(27)23-16-7-5-6-15(11-16)12-22/h3-11,14H,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,17,12,13,23,24,22,11,14,3,26,27,2,16,25,21,10,9,4,18,7,28,20,5,6,8,19,15/rA:28cCCCCNNCNCCCCCCSCCCONCCCCCCCN/rB:s1;d2;s3;d4;s5;d6;s4s7;s8;s2s9;d10;s11;d12;d9s13;s7;s15;s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N5OS |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0899 |
Area: | 602.32 |
Solvation: | -2.96809 |
Coulombic: | -37.2226 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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