Chemical ID: 7027655

CCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
Chemical ID:
7027655
Name [?]:
9-bromo-6-(2-chlorophenyl)-4-propoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C18H16BrClN2O2/c1-2-9-24-18-17(23)21-15-8-7-11(19)10-13(15)16(22-18)12-5-3-4-6-14(12)20/h3-8,10,18H,2,9H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,19,20,18,21,11,10,3,13,12,17,14,22,9,15,6,5,24,23,8,16,7,4/rA:24cCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16BrClN2O2
All Atoms:40
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:9.83077
Area:545.986
Solvation:-3.81889
Coulombic:-39.0438
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:407.689
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.51
LogP (Chemaxon):5.16

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