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Chemical ID: 4542544
Chemical ID:
4542544
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc(cc1)C2Nc3c(c4c(s3)CN(CC4)Cc5ccccc5)C(=O)N2
InChi [?]:
InChI=1/C26H30N4OS/c1-3-30(4-2)20-12-10-19(11-13-20)24-27-25(31)23-21-14-15-29(16-18-8-6-5-7-9-18)17-22(21)32-26(23)28-24/h5-13,24,28H,3-4,14-17H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,27,26,28,25,29,8,10,7,11,22,21,23,19,24,9,6,16,17,15,12,30,14,32,13,20,3,31,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:32cCCNCCCCCCCCCNCCCCSCNCCCCCCCCCCON/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s20;s23;s24;d25;s26;d27;d24s28;s15;d30;s12s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N4OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.0349 |
Area: | 683.071 |
Solvation: | -3.0419 |
Coulombic: | -47.3381 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.609 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 5.04 |
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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