Chemical ID: 5929064

Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(cc4)Br
Chemical ID:
5929064
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-bromobenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C25H24BrN3O2/c1-16-13-14-29-21(15-16)27-22(23(29)28-25(2,3)4)17-7-11-20(12-8-17)31-24(30)18-5-9-19(26)10-6-18/h5-15,28H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,26,30,17,21,27,29,18,20,3,4,7,2,16,25,28,19,6,9,10,23,12,31,8,11,5,24,22/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCNCCNCCNCCCCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H24BrN3O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.9079
Area:650.268
Solvation:-2.34884
Coulombic:-45.8261
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:478.381
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:7.04
LogP (Chemaxon):6.26

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