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Chemical ID: 7381422
Chemical ID:
7381422
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-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)CCO)O
InChi [?]:
InChI=1/C26H30ClN3O5/c1-14(2)7-10-35-20-6-5-16(12-21(20)34-4)25-22-23(17-13-18(27)15(3)11-19(17)32)28-29-24(22)26(33)30(25)8-9-31/h5-6,11-14,25,31-32H,7-10H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:30,31,1,25,19,20,28,32,33,27,3,23,6,29,2,18,5,7,4,21,22,10,9,11,17,14,8,13,12,16,34,35,15,24,26/E:(1,2)/rA:35cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCCCCOO/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30ClN3O5 |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.98393 |
Area: | 711.904 |
Solvation: | -7.81368 |
Coulombic: | -75.086 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.986 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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