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Chemical ID: 7387844
Chemical ID:
7387844
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(4-tert-butylphenyl)-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)C)CCO)O
InChi [?]:
InChI=1/C24H26ClN3O3/c1-13-11-18(30)16(12-17(13)25)20-19-21(27-26-20)23(31)28(9-10-29)22(19)14-5-7-15(8-6-14)24(2,3)4/h5-8,11-12,22,29-30H,9-10H2,1-4H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,25,26,27,19,23,20,22,28,29,3,6,2,18,21,5,7,4,10,9,11,17,14,24,8,13,12,16,30,31,15/E:(2,3,4)(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;s24;s16;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26ClN3O3 |
All Atoms: | 57 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8118 |
Area: | 645.773 |
Solvation: | -4.33253 |
Coulombic: | -62.4821 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 439.934 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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