4-({4-[(2-Cyanophenyl)Amino]-2-Pyrimidinyl}Amino)Benzoic Acid

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Formula C18H13N5O2
IUPAC Name 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid
Molecular Mass 331.328 g·mol−1
Heat of Formation 138.2 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 379.77 Å 3
Surface Area 350.21 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 1.85 ± eV
Point Group Symmetry C1
InChIKey MEKVNSMGVQRYJI-UHFFFAOYSA-N
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