Chemical ID: 4210467

c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)OC(=O)CCCN)Cl
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

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Descriptor Annotations

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