ChemDB: Chemical Search
Download
Chemical ID: 5979962
Chemical ID:
5979962
Name [?]:
8-(2-chlorophenyl)-N-isobutyl-5-methyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide
SMILES [?]:
Cc1c(cnc2n1nc(c2)c3ccccc3Cl)C(=O)NCC(C)C
InChi [?]:
InChI=1/C18H19ClN4O/c1-11(2)9-21-18(24)14-10-20-17-8-16(22-23(17)12(14)3)13-6-4-5-7-15(13)19/h4-8,10-11H,9H2,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:23,24,1,13,14,12,15,10,21,4,22,2,11,3,16,9,6,18,17,5,20,8,7,19/E:(1,2)/rA:24nCCCCNCNNCCCCCCCCClCONCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s16;s3;d18;s18;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN4O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8364 |
Area: | 543.966 |
Solvation: | -2.76274 |
Coulombic: | -32.9055 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.823 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.65 |
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 |
---|