ChemDB: Chemical Search
Download
Chemical ID: 3873737
Chemical ID:
3873737
Name [?]:
4-(3-chloro-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
COc1cc(ccc1O)c2c(n3cc(ccc3n2)Cl)NC4CCCCC4
InChi [?]:
InChI=1/C20H22ClN3O2/c1-26-17-11-13(7-9-16(17)25)19-20(22-15-5-3-2-4-6-15)24-12-14(21)8-10-18(24)23-19/h7-12,15,22,25H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,6,15,7,16,4,13,5,14,21,8,3,17,10,11,19,20,18,12,9,2/E:(3,4)(5,6)/rA:26nCOCCCCCCOCCNCCCCCNClNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2578 |
Area: | 563.332 |
Solvation: | -3.82549 |
Coulombic: | -48.6161 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 371.86 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.51 |
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 |
---|