Chemical ID: 5654085

c1ccc(c(c1)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)C#N
Chemical ID:
5654085
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)C#N
InChi [?]:
InChI=1/C22H19N3O3/c23-13-16-6-3-4-7-17(16)14-28-22(27)15-9-10-18-19(12-15)24-20-8-2-1-5-11-25(20)21(18)26/h3-4,6-7,9-10,12H,1-2,5,8,11,14H2
InChi Info:
AuxInfo=1/0/N:24,25,2,1,23,3,6,26,12,13,22,16,27,7,11,4,5,14,15,18,20,9,28,17,19,21,10,8/rA:28nCCCCCCCOCOCCCCCCNCNCOCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s18;s14s19;d20;s19;s22;s23;s24;s18s25;s4;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9922
Area:594.783
Solvation:-2.87735
Coulombic:-46.5761
Bond Count [?]
All:31
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:373.405
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.14
LogP (Chemaxon):3.25

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Descriptor Annotations

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