Chemical ID: 4629373

CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)C)c5cc(ccc5O2)Br
Chemical ID:
4629373
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)C)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C25H23BrN2O2/c1-3-29-20-11-8-18(9-12-20)25-28-23(21-14-19(26)10-13-24(21)30-25)15-22(27-28)17-6-4-16(2)5-7-17/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,18,20,17,21,6,8,26,5,9,27,24,13,19,16,7,25,4,23,14,12,28,10,30,15,11,3,29/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCCOCCCCCCCNCCCNCCCCCCCCCCCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s12;s23;d24;s25;d26;d23s27;s10s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23BrN2O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:3
ZAP Information [?]
Total:11.5693
Area:638.882
Solvation:-4.40272
Coulombic:-23.3546
Bond Count [?]
All:34
Single:24
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:463.366
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.98
LogP (Chemaxon):6.41

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Descriptor Annotations

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