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Chemical ID: 4322818

CC1=NN(C(=O)C1=Cc2cc(ccc2O)[N+](=O)[O-])c3ccc(cc3)C(=O)O

Chemical ID:

4322818

Name [?]:

4-[4-[(2-hydroxy-5-nitro-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid

SMILES [?]:

CC1=NN(C(=O)C1=Cc2cc(ccc2O)[N+](=O)[O-])c3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C18H13N3O6/c1-10-15(9-12-8-14(21(26)27)6-7-16(12)22)17(23)20(19-10)13-4-2-11(3-5-13)18(24)25/h2-9,22H,1H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,21,23,20,24,12,13,10,8,2,22,9,19,11,7,14,5,25,3,4,16,15,6,26,27,17,18/E:(2,3)(4,5)(24,25)(26,27)/CRV:21.5/rA:27nCCNNCOCCCCCCCCON+OO-CCCCCCCOO/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;s4;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃N₃O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	4.7112
Area:	562.153
Solvation:	-9.34261
Coulombic:	-69.5664

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	367.312
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.74
LogP (Chemaxon):	3.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value