Chemical ID: 7027658

CC(C)(C)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
Chemical ID:
7027658
Name [?]:
9-bromo-6-(2-chlorophenyl)-4-tert-butoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CC(C)(C)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C19H18BrClN2O2/c1-19(2,3)25-18-17(24)22-15-9-8-11(20)10-13(15)16(23-18)12-6-4-5-7-14(12)21/h4-10,18H,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,21,19,22,12,11,14,13,18,15,23,10,16,7,6,2,25,24,9,17,8,5/E:(1,2,3)/rA:25cCCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s2;s2;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:1
ZAP Information [?]
Total:9.75269
Area:537.036
Solvation:-3.67322
Coulombic:-38.8577
Bond Count [?]
All:27
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:421.715
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.03
LogP (Chemaxon):5.18

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