Chemical ID: 4501400

CCOC(=O)c1cnc2c(c3c(cn2c1=O)CCO3)C#N
Chemical ID:
4501400
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cnc2c(c3c(cn2c1=O)CCO3)C#N
InChi [?]:
InChI=1/C14H11N3O4/c1-2-20-14(19)10-6-16-12-9(5-15)11-8(3-4-21-11)7-17(12)13(10)18/h6-7H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,20,7,13,12,10,6,11,9,15,4,21,8,14,16,5,3,19/rA:21nCCOCOCCNCCCCCNCOCCOCN/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s11;d12;s9s13;s6s14;d15;s12;s17;s11s18;s10;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11N3O4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.49386
Area:465.415
Solvation:-4.14152
Coulombic:-48.937
Bond Count [?]
All:23
Single:16
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:285.255
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:-0.49
LogP (Chemaxon):0.26

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Descriptor Annotations

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