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Chemical ID: 7385128
Chemical ID:
7385128
Name [?]:
8-(3-ethoxy-4-hydroxy-phenyl)-2-(2-hydroxy-3,5-dimethyl-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(cc(c4O)C)C
InChi [?]:
InChI=1/C27H33N3O5/c1-6-34-21-14-18(8-9-20(21)31)25-22-23(19-13-16(4)12-17(5)26(19)32)28-29-24(22)27(33)30(25)10-7-11-35-15(2)3/h8-9,12-15,25,31-32H,6-7,10-11H2,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,25,26,35,34,2,21,7,8,20,22,30,28,5,24,29,31,6,27,9,4,12,13,16,11,32,17,14,15,19,10,33,18,3,23/E:(2,3)/rA:35cCCOCCCCCCOCCCNNCCONCCCOCCCCCCCCCOCC/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;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O5 |
All Atoms: | 68 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4604 |
Area: | 725.871 |
Solvation: | -7.68633 |
Coulombic: | -74.4478 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.568 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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