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Chemical ID: 6835421
Chemical ID:
6835421
Name [?]:
4-(4,6-dimethylpyrimidin-2-yl)aminobenzoate
SMILES [?]:
Cc1cc(nc(n1)Nc2ccc(cc2)C(=O)[O-])C
InChi [?]:
InChI=1/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-5-3-10(4-6-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,18,11,13,10,14,3,2,4,12,9,15,6,7,5,8,16,17/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/rA:18nCCCCNCNNCCCCCCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N3O2- |
All Atoms: | 30 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.5369 |
Area: | 430.089 |
Solvation: | -44.2892 |
Coulombic: | -22.1859 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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