ChemDB: Chemical Search
Download
Chemical ID: 5907430
Chemical ID:
5907430
Name [?]:
N-[4-[4-[2-(o-tolyl)acetyl]piperazin-1-yl]phenyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
Cc1ccccc1CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C27H27N3O4/c1-19-4-2-3-5-20(19)17-26(31)30-14-12-29(13-15-30)23-9-7-22(8-10-23)28-27(32)21-6-11-24-25(16-21)34-18-33-24/h2-11,16H,12-15,17-18H2,1H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,27,19,21,18,22,28,13,15,12,16,31,8,33,2,7,26,20,17,29,30,9,24,23,14,11,10,25,34,32/E:(7,8)(9,10)(12,13)(14,15)/rA:34nCCCCCCCCCONCCNCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3946 |
Area: | 698.665 |
Solvation: | -6.07199 |
Coulombic: | -59.4066 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.47 |
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 |
---|