Chemical ID: 4650176

C=CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccccc5Cl)Br
Chemical ID:
4650176
Name [?]:
None
SMILES [?]:
C=CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccccc5Cl)Br
InChi [?]:
InChI=1/C25H20BrClN2O2/c1-2-13-30-18-10-7-16(8-11-18)22-15-23-20-14-17(26)9-12-24(20)31-25(29(23)28-22)19-5-3-4-6-21(19)27/h2-12,14,23,25H,1,13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,26,27,25,28,7,9,19,6,10,20,3,17,15,8,18,5,24,16,29,11,14,21,23,31,30,12,13,4,22/E:(7,8)(10,11)/rA:31cCCCOCCCCCCCNNCCCCCCCCOCCCCCCCClBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11s14;s14;s16;d17;s18;d19;d16s20;s21;s13s22;s23;s24;d25;s26;d27;d24s28;s29;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20BrClN2O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:3
ZAP Information [?]
Total:12.6421
Area:668.553
Solvation:-4.07172
Coulombic:-25.8315
Bond Count [?]
All:35
Single:24
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:495.795
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:7.36
LogP (Chemaxon):6.86

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Descriptor Annotations

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