Chemical ID: 4515552

c1cc(cc(c1)[N+](=O)[O-])N2C(=O)CC(=N2)CC(=O)O
Chemical ID:
4515552
Name [?]:
2-[1-(3-nitrophenyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])N2C(=O)CC(=N2)CC(=O)O
InChi [?]:
InChI=1/C11H9N3O5/c15-10-4-7(5-11(16)17)12-13(10)8-2-1-3-9(6-8)14(18)19/h1-3,6H,4-5H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,16,4,14,3,5,11,17,15,10,7,12,18,19,8,9/E:(16,17)(18,19)/CRV:14.5/rA:19nCCCCCCN+OO-NCOCCNCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s10d14;s14;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9N3O5
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:2.00429
Area:433.634
Solvation:-8.83656
Coulombic:-49.1465
Bond Count [?]
All:20
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:263.206
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.46
LogP (Chemaxon):1.94

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Descriptor Annotations

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