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Chemical ID: 6504893
Chemical ID:
6504893
Name [?]:
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-2,3,5,6-tetrahydropyrazin-1-yl]ethanol
SMILES [?]:
c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCC[NH+]4CC[NH+](CC4)CCO
InChi [?]:
InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,20,6,3,11,12,21,19,23,27,24,26,28,29,9,10,5,8,4,13,15,16,17,18,22,25,7,30,14/E:(10,11)(12,13)(23,24,25)/rA:30nCCCCCCNCCCCCCSCFFFCCCN+CCN+CCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s10;s15;s15;s15;s7;s19;s20;s21;s22;s23;s24;s25;s22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28F3N3OS+2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -91.4787 |
Area: | 615.662 |
Solvation: | -106.87 |
Coulombic: | 70.2468 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 439.539 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.28 |
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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