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Chemical ID: 7392353
Chemical ID:
7392353
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(3-isopentyloxyphenyl)-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)OCCC(C)C)CCCO)O
InChi [?]:
InChI=1/C26H30ClN3O4/c1-15(2)8-11-34-18-7-4-6-17(13-18)25-22-23(19-14-20(27)16(3)12-21(19)32)28-29-24(22)26(33)30(25)9-5-10-31/h4,6-7,12-15,25,31-32H,5,8-11H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:28,29,1,20,31,19,21,26,30,32,25,3,23,6,27,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,33,34,15,24/E:(1,2)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCCOO/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;s25;s26;s27;s27;s16;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30ClN3O4 |
All Atoms: | 64 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4126 |
Area: | 700.897 |
Solvation: | -6.10983 |
Coulombic: | -68.466 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.987 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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