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Chemical ID: 4856689
Chemical ID:
4856689
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(c3c(ncnc3s2)NN=C(C)c4ccc(cc4)C)C1
InChi [?]:
InChI=1/C24H30N4S/c1-6-24(4,5)18-11-12-20-19(13-18)21-22(25-14-26-23(21)29-20)28-27-16(3)17-9-7-15(2)8-10-17/h7-10,14,18H,6,11-13H2,1-5H3,(H,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,28,21,4,5,2,24,26,23,27,7,8,29,14,25,20,22,6,10,9,11,12,16,3,13,15,19,18,17/E:(4,5)(7,8)(9,10)/rA:29cCCCCCCCCCCCCNCNCSNNCCCCCCCCCC/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s12;s18;w19;s20;s20;s22;d23;s24;d25;d22s26;s25;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9306 |
Area: | 616.84 |
Solvation: | -2.49038 |
Coulombic: | -23.003 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.588 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.35 |
LogP (Chemaxon): | 6.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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