ChemDB: Chemical Search
Download
Chemical ID: 4898966
Chemical ID:
4898966
Name [?]:
None
SMILES [?]:
CC(CO)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
InChi [?]:
InChI=1/C20H25N5O2S/c1-12(10-26)23-18-17-16(21-11-22-18)15-13-4-2-3-5-14(13)19(24-20(15)28-17)25-6-8-27-9-7-25/h11-12,26H,2-10H2,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,17,21,18,20,3,27,2,10,11,9,8,7,6,12,14,26,28,5,13,16,4,19,15/E:(6,7)(8,9)/rA:28cCCCONCCCCCCCNCSNCCOCCCCCCNCN/rB:s1;s2;s3;s2;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s8;d26;d6s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5238 |
Area: | 586.848 |
Solvation: | -4.14741 |
Coulombic: | -59.7481 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.511 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|