Chemical ID: 5787002

CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C34c5c(ccc(c5Br)C)NC4=O)C#N)N
Chemical ID:
5787002
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C34c5c(ccc(c5Br)C)NC4=O)C#N)N
InChi [?]:
InChI=1/C23H18BrN5O3/c1-3-31-13-7-5-12(6-8-13)19-17-21(29-28-19)32-20(26)14(10-25)23(17)16-15(27-22(23)30)9-4-11(2)18(16)24/h4-9H,3,26H2,1-2H3,(H,27,30)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,26,2,22,6,8,5,9,21,30,23,7,4,17,20,19,11,24,10,16,12,28,18,25,31,32,27,14,13,29,3,15/E:(5,6)(7,8)/rA:32cCCOCCCCCCCCCNNOCCCCCCCCCBrCNCOCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;d16;s11s17;s18;s19;d20;s21;d22;d19s23;s24;s23;s20;s18s27;d28;s17;t30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18BrN5O3
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.3211
Area:580.53
Solvation:-4.19216
Coulombic:-64.4811
Bond Count [?]
All:36
Single:25
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:492.325
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.86
LogP (Chemaxon):4.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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