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Chemical ID: 7384264
Chemical ID:
7384264
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3,4-dichlorophenyl)-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(C3c4ccc(c(c4)Cl)Cl)CCCO)O
InChi [?]:
InChI=1/C21H18Cl3N3O3/c1-10-7-16(29)12(9-14(10)23)18-17-19(26-25-18)21(30)27(5-2-6-28)20(17)11-3-4-13(22)15(24)8-11/h3-4,7-9,20,28-29H,2,5-6H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,19,20,26,28,3,23,6,2,18,5,21,7,22,4,10,9,11,17,14,25,8,24,13,12,16,29,30,15/rA:30cCCCCCCCClCCCNNCONCCCCCCCClClCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s21;s16;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18Cl3N3O3 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.314 |
Area: | 623.053 |
Solvation: | -5.26233 |
Coulombic: | -60.8794 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.744 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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