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Chemical ID: 7406340
Chemical ID:
7406340
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-3-(3-isopropoxypropyl)-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)CCCOC(C)C)O
InChi [?]:
InChI=1/C25H28ClN3O5/c1-13(2)34-9-5-8-29-24(15-6-7-18(30)20(11-15)33-4)21-22(27-28-23(21)25(29)32)16-12-17(26)14(3)10-19(16)31/h6-7,10-13,24,30-31H,5,8-9H2,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:32,33,1,25,28,19,20,27,29,3,23,6,31,2,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,26,34,15,24,30/E:(1,2)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCOCCCOCCCO/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;s28;s29;s30;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28ClN3O5 |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.83101 |
Area: | 703.801 |
Solvation: | -7.76402 |
Coulombic: | -74.1097 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.96 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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