Chemical ID: 5513214

c1cc(cc(c1)NC(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCC4)C#N
Chemical ID:
5513214
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)NC(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCC4)C#N
InChi [?]:
InChI=1/C21H16N4O4/c22-11-13-3-1-4-15(9-13)23-19(26)12-29-21(28)14-6-7-16-17(10-14)24-18-5-2-8-25(18)20(16)27/h1,3-4,6-7,9-10H,2,5,8,12H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,27,15,16,25,4,19,28,10,3,14,5,17,18,21,8,23,12,29,7,20,22,9,24,13,11/rA:29nCCCCCCNCOCOCOCCCCCCNCNCOCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s21;s17s22;d23;s22;s25;s21s26;s3;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N4O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.8788
Area:623.44
Solvation:-4.70716
Coulombic:-64.3069
Bond Count [?]
All:32
Single:21
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.376
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.45
LogP (Chemaxon):1.76

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Descriptor Annotations

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