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Chemical ID: 7386761
Chemical ID:
7386761
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(2-fluorophenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCCO)O
InChi [?]:
InChI=1/C21H19ClFN3O3/c1-11-9-16(28)13(10-14(11)22)18-17-19(25-24-18)21(29)26(7-4-8-27)20(17)12-5-2-3-6-15(12)23/h2-3,5-6,9-10,20,27-28H,4,7-8H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,21,26,19,22,25,27,3,6,2,18,5,7,23,4,10,9,11,17,14,8,24,13,12,16,28,29,15/rA:29cCCCCCCCClCCCNNCONCCCCCCCFCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s23;s16;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClFN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.68997 |
Area: | 593.982 |
Solvation: | -5.15958 |
Coulombic: | -65.0449 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.845 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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