Chemical ID: 5326991

CCOC(=O)C12CC1C(=NO)c3ccccc3O2
Chemical ID:
5326991
Name [?]:
None
SMILES [?]:
CCOC(=O)C12CC1C(=NO)c3ccccc3O2
InChi [?]:
InChI=1/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,13,16,7,12,8,17,9,4,6,10,5,11,3,18/rA:18cCCOCOCCCCNOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s6s7;s8;w9;s10;s9;s12;d13;s14;d15;d12s16;s6s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:7.44215
Area:430.134
Solvation:-3.31121
Coulombic:-41.2432
Bond Count [?]
All:20
Single:15
Double:5
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:247.247
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.57
LogP (Chemaxon):1.0

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