Chemical ID: 5983512

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)O
Chemical ID:
5983512
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C18H15N3O6/c1-26-13-7-8-14(17(9-13)27-2)15-10-16(18(22)23)20(19-15)11-3-5-12(6-4-11)21(24)25/h3-10H,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,17,21,18,20,4,5,8,12,16,19,3,6,11,13,7,25,15,14,22,26,27,23,24,2,9/E:(3,4)(5,6)(22,23)(24,25)/CRV:21.5/rA:27nCOCCCCCCOCCCCNNCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s13;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O6
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:3.60944
Area:565.367
Solvation:-10.5247
Coulombic:-58.0536
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:369.328
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.25
LogP (Chemaxon):2.81

Name Annotations

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Descriptor Annotations

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