ChemDB: Chemical Search
Download
Chemical ID: 7218137
Chemical ID:
7218137
Name [?]:
2-methyl-4-[4-(1-methylbutoxy)phenyl]-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
CCCC(C)Oc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)[O-])C
InChi [?]:
InChI=1/C19H21N3O3/c1-4-5-13(3)25-15-8-6-14(7-9-15)16-10-12(2)22-18(20-16)11-17(21-22)19(23)24/h6-11,13H,4-5H2,1-3H3,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,25,5,2,3,9,11,8,12,14,19,15,4,10,7,13,20,17,22,18,21,16,23,24,6/E:(6,7)(8,9)(23,24)/rA:25cCCCCCOCCCCCCCCCNCNCCNCOO-C/rB:s1;s2;s3;s4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;d13s17;d17;s19;s16d20;s20;d22;s22;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N3O3- |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.7865 |
Area: | 566.535 |
Solvation: | -44.9499 |
Coulombic: | -20.7046 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.18 |
LogP (Chemaxon): | 4.02 |
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 |
---|