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Chemical ID: 7328414
Chemical ID:
7328414
Name [?]:
None
SMILES [?]:
CCCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NCC45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C25H31N5O2S/c1-2-7-29-22(32)19-5-3-4-6-20(19)30-23(29)27-28-24(30)33-14-21(31)26-15-25-11-16-8-17(12-25)10-18(9-16)13-25/h3-6,16-18H,2,7-15H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,8,11,3,27,30,32,29,25,33,19,23,28,26,31,7,12,20,5,14,17,24,22,15,16,4,13,21,6,18/E:(8,9,10)(11,12,13)(16,17,18)/rA:33nCCCNCOCCCCCCNCNNCSCCONCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4s13;d14;s15;s13d16;s17;s18;s19;d20;s20;s22;s23;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N5O2S |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1762 |
Area: | 675.528 |
Solvation: | -2.71196 |
Coulombic: | -52.7703 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.63 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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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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