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Chemical ID: 7396517
Chemical ID:
7396517
Name [?]:
3-allyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-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)OC)O)CC=C)O
InChi [?]:
InChI=1/C22H20ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h4-6,8-10,21,27-28H,1,7H2,2-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:29,1,25,28,19,20,27,3,23,6,2,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,26,30,15,24/rA:30cCCCCCCCClCCCNNCONCCCCCCCOCOCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;d28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClN3O4 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.82224 |
Area: | 602.042 |
Solvation: | -6.22881 |
Coulombic: | -68.0608 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.865 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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