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Chemical ID: 4229517
Chemical ID:
4229517
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCn2c3ccccc3c4c2nc(nn4)SCC(=O)N
InChi [?]:
InChI=1/C19H17N5OS/c20-16(25)12-26-19-21-18-17(22-23-19)14-8-4-5-9-15(14)24(18)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,20,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,3,5,14,11,7,8,23,4,15,10,24,16,17,19,26,18,21,20,9,25,22/E:(2,3)(6,7)/rA:26nCCCCCCCCNCCCCCCCCNCNNSCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N5OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7286 |
Area: | 587.044 |
Solvation: | -2.9475 |
Coulombic: | -45.2812 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.437 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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