ChemDB: Chemical Search
Download
Chemical ID: 7158269
Chemical ID:
7158269
Name [?]:
1-indan-5-yloxy-3-[4-(2-methoxyphenyl)-2,3,5,6-tetrahydropyrazin-1-yl]-propan-2-ol
SMILES [?]:
COc1ccccc1N2CC[NH+](CC2)CC(COc3ccc4c(c3)CCC4)O
InChi [?]:
InChI=1/C23H30N2O3/c1-27-23-8-3-2-7-22(23)25-13-11-24(12-14-25)16-20(26)17-28-21-10-9-18-5-4-6-19(18)15-21/h2-3,7-10,15,20,26H,4-6,11-14,16-17H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,6,5,26,27,25,7,4,21,20,11,13,10,14,24,15,17,22,23,16,19,8,3,12,9,28,2,18/E:(11,12)(13,14)/rA:28cCOCCCCCCNCCN+CCCCCOCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N2O3+ |
All Atoms: | 59 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.1044 |
Area: | 621.71 |
Solvation: | -34.6471 |
Coulombic: | -8.69467 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.504 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.93 |
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 |
---|