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Chemical ID: 3930370
Chemical ID:
3930370
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN(Cc2[nH]c(=O)c3c4c(sc3n2)CCCC4)C(=O)c5cccnc5
InChi [?]:
InChI=1/C25H24N4O2S/c30-23-22-19-10-4-5-11-20(19)32-24(22)28-21(27-23)16-29(14-12-17-7-2-1-3-8-17)25(31)18-9-6-13-26-15-18/h1-3,6-9,13,15H,4-5,10-12,14,16H2,(H,27,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,22,29,3,5,28,24,21,7,30,8,32,10,4,27,16,17,11,15,13,19,25,31,12,20,9,14,26,18/E:(2,3)(7,8)/rA:32nCCCCCCCCNCCNCOCCCSCNCCCCCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;s13;s15;d16;s17;d15s18;d11s19;s17;s21;s22;s16s23;s9;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8293 |
Area: | 659.215 |
Solvation: | -3.65107 |
Coulombic: | -49.95 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.3 |
LogP (Chemaxon): | 3.44 |
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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