ChemDB: Chemical Search
Download
Chemical ID: 4571616
Chemical ID:
4571616
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)N
InChi [?]:
InChI=1/C22H22N4O2/c23-25-13-20(27)26-18(11-10-14-6-2-1-3-7-14)21-16(12-19(26)22(25)28)15-8-4-5-9-17(15)24-21/h1-9,18-19,24H,10-13,23H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,3,5,13,16,7,8,19,24,4,12,11,17,9,20,22,10,26,28,18,25,21,23,27/E:(2,3)(6,7)/rA:28cCCCCCCCCCCCCCCCCCNCCNCOCNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.74712 |
Area: | 551.869 |
Solvation: | -4.04961 |
Coulombic: | -51.9272 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 374.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.88 |
LogP (Chemaxon): | 2.69 |
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 |
---|