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Chemical ID: 3953962
Chemical ID:
3953962
Name [?]:
None
SMILES [?]:
CC1(Cc2ccccc2-c3n1c(nn3)SCC(=O)NCC=C)C
InChi [?]:
InChI=1/C17H20N4OS/c1-4-9-18-14(22)11-23-16-20-19-15-13-8-6-5-7-12(13)10-17(2,3)21(15)16/h4-8H,1,9-11H2,2-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:22,1,23,21,6,7,5,8,20,3,16,4,9,17,10,12,2,19,14,13,11,18,15/E:(2,3)/rA:23nCCCCCCCCCCNCNNSCCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;d21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9036 |
Area: | 534.874 |
Solvation: | -2.46829 |
Coulombic: | -35.74 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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