ChemDB: Chemical Search
Download
Chemical ID: 3965663
Chemical ID:
3965663
Name [?]:
4-[5-[5-(4-methylpiperazin-1-yl)-3H-benzoimidazol-2-yl]-3H-benzoimidazol-2-yl]phenol
SMILES [?]:
CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O
InChi [?]:
InChI=1/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,27,31,18,9,28,30,19,10,3,7,4,6,22,13,26,17,8,29,20,11,21,12,24,15,25,16,23,14,2,5,32/E:(2,3)(6,7)(10,11)(12,13)/rA:32nCNCCNCCCCCCCCNCNCCCCCCNCNCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s12;s14;s11d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N6O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3765 |
Area: | 655.838 |
Solvation: | -4.01949 |
Coulombic: | -61.3886 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 424.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 5.11 |
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 |
---|