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Chemical ID: 4184883
Chemical ID:
4184883
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)NC(C)c4ccccc4
InChi [?]:
InChI=1/C21H21N5OS/c1-3-26-17-12-8-7-11-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,22,2,26,25,27,7,6,24,28,8,5,17,21,23,9,4,18,10,11,13,20,12,15,14,3,19,16/E:(5,6)(9,10)/rA:28cCCNCCCCCCCCNCNNSCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9475 |
Area: | 629.425 |
Solvation: | -2.78809 |
Coulombic: | -41.3834 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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