ChemDB: Chemical Search
Download
Chemical ID: 7383963
Chemical ID:
7383963
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-isopropylphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)C)CCCO)O
InChi [?]:
InChI=1/C24H26ClN3O3/c1-13(2)15-5-7-16(8-6-15)23-20-21(17-12-18(25)14(3)11-19(17)30)26-27-22(20)24(31)28(23)9-4-10-29/h5-8,11-13,23,29-30H,4,9-10H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:25,26,1,28,20,22,19,23,27,29,3,6,24,2,21,18,5,7,4,10,9,11,17,14,8,13,12,16,30,31,15/E:(1,2)(5,6)(7,8)/rA:31cCCCCCCCClCCCNNCONCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s16;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26ClN3O3 |
All Atoms: | 57 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1057 |
Area: | 641.899 |
Solvation: | -4.94175 |
Coulombic: | -61.552 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.934 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.45 |
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 |
---|