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Chemical ID: 7395378
Chemical ID:
7395378
Name [?]:
2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-ethylphenyl)-7-(3-pyridylmethyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CCc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5cc(c(cc5O)C)Cl
InChi [?]:
InChI=1/C26H23ClN4O2/c1-3-16-6-8-18(9-7-16)25-22-23(19-12-20(27)15(2)11-21(19)32)29-30-24(22)26(33)31(25)14-17-5-4-10-28-13-17/h4-13,25,32H,3,14H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,32,2,21,20,4,8,5,7,22,29,26,24,18,28,3,19,6,25,27,30,10,11,14,9,15,33,23,12,13,17,31,16/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCNNCCONCCCCCNCCCCCCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d10s13;s14;d15;s9s15;s17;s18;s19;d20;s21;d22;d19s23;s11;s25;d26;s27;d28;d25s29;s30;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClN4O2 |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0474 |
Area: | 658.089 |
Solvation: | -4.40487 |
Coulombic: | -49.7663 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 458.939 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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