Chemical ID: 5126206

CC(c1ccc2c(c1)OCO2)N3CCCC3C(=O)O
Chemical ID:
5126206
Name [?]:
1-(1-benzo[1,3]dioxol-5-ylethyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
CC(c1ccc2c(c1)OCO2)N3CCCC3C(=O)O
InChi [?]:
InChI=1/C14H17NO4/c1-9(15-6-2-3-11(15)14(16)17)10-4-5-12-13(7-10)19-8-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,14,15,4,5,13,8,10,2,3,16,6,7,17,12,18,19,11,9/E:(16,17)/rA:19cCCCCCCCCOCONCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;s2;s12;s13;s14;s12s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17NO4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:3
ZAP Information [?]
Total:6.95738
Area:407.016
Solvation:-3.21802
Coulombic:-49.4272
Bond Count [?]
All:21
Single:17
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:263.289
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.05
LogP (Chemaxon):-0.56

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Descriptor Annotations

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