Chemical ID: 6420252

c1cc2c(cc1CN3CCCC3C(=O)O)OCO2
Chemical ID:
6420252
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1CN3CCCC3C(=O)O)OCO2
InChi [?]:
InChI=1/C13H15NO4/c15-13(16)10-2-1-5-14(10)7-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,1-2,5,7-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:10,11,1,2,9,5,7,17,6,12,3,4,13,8,14,15,18,16/E:(15,16)/rA:18cCCCCCCCNCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s12;d13;s13;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:6.96538
Area:415.273
Solvation:-3.41646
Coulombic:-49.0104
Bond Count [?]
All:20
Single:16
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:249.263
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.52
LogP (Chemaxon):-0.96

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Descriptor Annotations

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