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Chemical ID: 5927211
Chemical ID:
5927211
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCC(=O)NC5CCCCC5
InChi [?]:
InChI=1/C28H33N5OS/c1-28(2,3)20-15-13-19(14-16-20)17-33-23-12-8-7-11-22(23)25-26(33)30-27(32-31-25)35-18-24(34)29-21-9-5-4-6-10-21/h7-8,11-16,21H,4-6,9-10,17-18H2,1-3H3,(H,29,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,33,32,34,16,15,31,35,17,14,7,9,6,10,11,26,8,5,30,18,13,27,19,20,22,2,29,21,24,23,12,28,25/E:(1,2,3)(5,6)(9,10)(13,14)(15,16)/rA:35nCCCCCCCCCCCNCCCCCCCCNCNNSCCONCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s27;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33N5OS |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.87 |
Area: | 748.978 |
Solvation: | -2.85444 |
Coulombic: | -42.5754 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 487.661 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.11 |
LogP (Chemaxon): | 6.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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