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Chemical ID: 7380720
Chemical ID:
7380720
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-isopentyloxy-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)OCCC(C)C)CCCO)O
InChi [?]:
InChI=1/C27H32ClN3O5/c1-15(2)8-11-36-21-7-6-17(13-22(21)35-4)26-23-24(18-14-19(28)16(3)12-20(18)33)29-30-25(23)27(34)31(26)9-5-10-32/h6-7,12-15,26,32-33H,5,8-11H2,1-4H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:30,31,1,25,33,19,20,28,32,34,27,3,23,6,29,2,18,5,7,4,21,22,10,9,11,17,14,8,13,12,16,35,36,15,24,26/E:(1,2)/rA:36cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCCCCCOO/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;s26;s27;s28;s29;s29;s16;s32;s33;s34;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32ClN3O5 |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0584 |
Area: | 740.307 |
Solvation: | -8.44924 |
Coulombic: | -74.596 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.013 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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