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Chemical ID: 7394179
Chemical ID:
7394179
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3-chlorophenyl)-3-(3-pyridylmethyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Cl)Cc5cccnc5)O
InChi [?]:
InChI=1/C24H18Cl2N4O2/c1-13-8-19(31)17(10-18(13)26)21-20-22(29-28-21)24(32)30(12-14-4-3-7-27-11-14)23(20)15-5-2-6-16(25)9-15/h2-11,23,31H,12H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,20,28,27,19,21,29,3,23,6,31,25,2,26,18,22,5,7,4,10,9,11,17,14,24,8,30,13,12,16,32,15/rA:32cCCCCCCCClCCCNNCONCCCCCCCClCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18Cl2N4O2 |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8655 |
Area: | 650.86 |
Solvation: | -4.40597 |
Coulombic: | -49.9486 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 465.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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