Chemical ID: 6568732

c1ccc(cc1)c2c(cn(n2)CCC(=O)O)C(=O)O
Chemical ID:
6568732
Name [?]:
1-(2-carboxyethyl)-3-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(cn(n2)CCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C13H12N2O4/c16-11(17)6-7-15-8-10(13(18)19)12(14-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,12,9,4,8,14,7,17,11,10,15,16,18,19/E:(2,3)(4,5)(16,17)(18,19)/rA:19nCCCCCCCCCNNCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s14;s8;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12N2O4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.9641
Area:451.649
Solvation:-3.32712
Coulombic:-58.1577
Bond Count [?]
All:20
Single:13
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:260.245
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.53
LogP (Chemaxon):1.64

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