Chemical ID: 7027657

CCC(C)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
Chemical ID:
7027657
Name [?]:
9-bromo-6-(2-chlorophenyl)-4-sec-butoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CCC(C)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C19H18BrClN2O2/c1-3-11(2)25-19-18(24)22-16-9-8-12(20)10-14(16)17(23-19)13-6-4-5-7-15(13)21/h4-11,19H,3H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,4,2,20,21,19,22,12,11,14,3,13,18,15,23,10,16,7,6,25,24,9,17,8,5/rA:25cCCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s6d16;s16;s18;d19;s20;d21;d18s22;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18BrClN2O2
All Atoms:43
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.1622
Area:556.105
Solvation:-3.74043
Coulombic:-39.1382
Bond Count [?]
All:27
Single:19
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:421.715
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.97
LogP (Chemaxon):5.57

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