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Chemical ID: 4559370
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
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Experimental Annotations
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Descriptor Annotations
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