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Chemical ID: 7027660
Chemical ID:
7027660
Name [?]:
9-bromo-6-(2-chlorophenyl)-4-isopentyloxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CC(C)CCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C20H20BrClN2O2/c1-12(2)9-10-26-20-19(25)23-17-8-7-13(21)11-15(17)18(24-20)14-5-3-4-6-16(14)22/h3-8,11-12,20H,9-10H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,20,23,13,12,4,5,15,2,14,19,16,24,11,17,8,7,26,25,10,18,9,6/E:(1,2)/rA:26cCCCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s7d17;s17;s19;d20;s21;d22;d19s23;s24;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrClN2O2 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9926 |
Area: | 592.325 |
Solvation: | -3.81556 |
Coulombic: | -39.6417 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.742 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.59 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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