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Chemical ID: 4210467
Chemical ID:
4210467
Name [?]:
[9-bromo-6-(2-chlorophenyl)-3-oxo-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-4-yl] 4-aminobutanoate
SMILES [?]:
c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)OC(=O)CCCN)Cl
InChi [?]:
InChI=1/C19H17BrClN3O3/c20-11-7-8-15-13(10-11)17(12-4-1-2-5-14(12)21)24-19(18(26)23-15)27-16(25)6-3-9-22/h1-2,4-5,7-8,10,19H,3,6,9,22H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,6,3,23,17,18,25,15,16,5,14,4,13,21,7,10,9,19,27,26,12,8,22,11,20/rA:27cCCCCCCCNCCONCCCCCCBrOCOCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s16;s9;s20;d21;s21;s23;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2842 |
Area: | 601.43 |
Solvation: | -3.75152 |
Coulombic: | -60.1911 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.713 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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