Chemical ID: 4631059

CC(C)(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)Cl)c5cc(ccc5O2)Br
Chemical ID:
4631059
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)Cl)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C26H24BrClN2O/c1-26(2,3)18-8-4-17(5-9-18)25-30-23(21-14-19(27)10-13-24(21)31-25)15-22(29-30)16-6-11-20(28)12-7-16/h4-14,23,25H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,18,22,6,10,27,19,21,28,25,14,17,8,5,26,20,24,15,13,29,11,2,31,23,16,12,30/E:(1,2,3)(4,5)(6,7)(8,9)(11,12)/rA:31cCCCCCCCCCCCNCCCNCCCCCCClCCCCCCOBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s12d15;s15;s17;d18;s19;d20;d17s21;s20;s13;s24;d25;s26;d27;d24s28;s11s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H24BrClN2O
All Atoms:31
Heavy Atoms:31
Chiral Atoms:3
ZAP Information [?]
Total:13.5742
Area:669.841
Solvation:-3.17179
Coulombic:-17.8261
Bond Count [?]
All:35
Single:25
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:495.838
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:8.65
LogP (Chemaxon):8.0

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Descriptor Annotations

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