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Chemical ID: 7381118
Chemical ID:
7381118
Name [?]:
2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-7-(3-isopropoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCCOC(C)C)c4cc(c(cc4O)C)Cl
InChi [?]:
InChI=1/C26H30ClN3O5/c1-5-34-21-12-16(7-8-19(21)31)25-22-23(17-13-18(27)15(4)11-20(17)32)28-29-24(22)26(33)30(25)9-6-10-35-14(2)3/h7-8,11-14,25,31-32H,5-6,9-10H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,25,26,34,2,21,7,8,20,22,31,5,28,24,30,6,27,29,9,32,4,12,13,16,11,17,35,14,15,19,10,33,18,3,23/E:(2,3)/rA:35cCCOCCCCCCOCCCNNCCONCCCOCCCCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;s22;s23;s24;s24;s13;s27;d28;s29;d30;d27s31;s32;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30ClN3O5 |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6099 |
Area: | 730.802 |
Solvation: | -7.66012 |
Coulombic: | -74.3706 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.986 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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