Chemical ID: 4912669

c1cc(=O)oc2c1cc3ccoc3c2OCCN
Chemical ID:
4912669
Name [?]:
None
SMILES [?]:
c1cc(=O)oc2c1cc3ccoc3c2OCCN
InChi [?]:
InChI=1/C13H11NO4/c14-4-6-17-13-11-9(3-5-16-11)7-8-1-2-10(15)18-12(8)13/h1-3,5,7H,4,6,14H2
InChi Info:
AuxInfo=1/0/N:1,2,10,17,11,16,8,7,9,3,13,6,14,18,4,12,15,5/rA:18nCCCOOCCCCCCOCCOCCN/rB:d1;s2;d3;s3;s5;s1s6;d7;s8;s9;d10;s11;d9s12;d6s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:4.8255
Area:413.598
Solvation:-5.51445
Coulombic:-44.1956
Bond Count [?]
All:20
Single:14
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:245.231
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:0.96
LogP (Chemaxon):1.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue