Chemical ID: 4559370

COc1ccccc1C(=O)N2CCCC2CO
Chemical ID:
4559370
Name [?]:
[2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)-methanone
SMILES [?]:
COc1ccccc1C(=O)N2CCCC2CO
InChi [?]:
InChI=1/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,13,14,7,4,12,16,15,8,3,9,11,17,10,2/rA:17cCOCCCCCCCONCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s11s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17NO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:5.63631
Area:403.561
Solvation:-4.45271
Coulombic:-40.9315
Bond Count [?]
All:18
Single:14
Double:4
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:235.279
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.32
LogP (Chemaxon):0.89

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