Chemical ID: 4648536

CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)C)Br
Chemical ID:
4648536
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)C)Br
InChi [?]:
InChI=1/C25H23BrN2O2/c1-3-29-20-11-8-17(9-12-20)22-15-23-21-14-19(26)10-13-24(21)30-25(28(23)27-22)18-6-4-16(2)5-7-18/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,25,27,24,28,6,8,18,5,9,19,16,14,26,7,23,17,4,15,10,13,20,22,30,11,12,3,21/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCCOCCCCCCCNNCCCCCCCCOCCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23BrN2O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:3
ZAP Information [?]
Total:11.6214
Area:639.87
Solvation:-4.37536
Coulombic:-23.3579
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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