Chemical ID: 5277053

CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccco5)Br
Chemical ID:
5277053
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccco5)Br
InChi [?]:
InChI=1/C25H20BrNO4/c1-14(2)15-5-7-16(8-6-15)22-21-23(28)19-12-17(26)9-10-20(19)31-24(21)25(29)27(22)13-18-4-3-11-30-18/h3-12,14,22H,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,28,27,5,9,6,8,17,18,29,15,25,2,4,7,16,26,14,19,11,10,12,21,22,31,24,13,23,30,20/E:(1,2)(5,6)(7,8)/rA:31cCCCCCCCCCCCCOCCCCCCOCCONCCCCCOBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;s25;d26;s27;d28;s26s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20BrNO4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.3217
Area:639.716
Solvation:-4.67123
Coulombic:-42.2711
Bond Count [?]
All:35
Single:24
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:478.335
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.03
LogP (Chemaxon):5.37

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Descriptor Annotations

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