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Chemical ID: 4659863
Chemical ID:
4659863
Name [?]:
None
SMILES [?]:
CCCN(CCC)c1c2c(c3c4c(c(nc3s2)c5ccccc5)CCC4)ncn1
InChi [?]:
InChI=1/C24H26N4S/c1-3-13-28(14-4-2)23-22-21(25-15-26-23)19-17-11-8-12-18(17)20(27-24(19)29-22)16-9-6-5-7-10-16/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,2,6,21,20,22,25,19,23,26,24,3,5,28,18,12,13,11,14,10,9,8,16,27,29,15,4,17/E:(1,2)(3,4)(6,7)(9,10)(13,14)/rA:29nCCCNCCCCCCCCCCNCSCCCCCCCCCNCN/rB:s1;s2;s3;s4;s5;s6;s4;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s14;s18;d19;s20;d21;d18s22;s13;s24;s12s25;s10;d27;d8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5111 |
Area: | 616.186 |
Solvation: | -1.8936 |
Coulombic: | -26.4004 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.98 |
LogP (Chemaxon): | 7.35 |
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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