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Chemical ID: 7383195
Chemical ID:
7383195
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-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)CCO)O
InChi [?]:
InChI=1/C25H28ClN3O4/c1-14(2)7-10-33-17-6-4-5-16(12-17)24-21-22(18-13-19(26)15(3)11-20(18)31)27-28-23(21)25(32)29(24)8-9-30/h4-6,11-14,24,30-31H,7-10H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:28,29,1,20,19,21,26,30,31,25,3,23,6,27,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,32,33,15,24/E:(1,2)/rA:33cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCOO/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28ClN3O4 |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8782 |
Area: | 696.015 |
Solvation: | -5.5222 |
Coulombic: | -69.3599 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.96 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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