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Chemical ID: 5797590
Chemical ID:
5797590
Name [?]:
methyl 4-[[(2,6-dimethylphenyl)carbamoylformyl]aminoiminomethyl]benzoate
SMILES [?]:
Cc1cccc(c1NC(=O)C(=O)NN=Cc2ccc(cc2)C(=O)OC)C
InChi [?]:
InChI=1/C19H19N3O4/c1-12-5-4-6-13(2)16(12)21-17(23)18(24)22-20-11-14-7-9-15(10-8-14)19(25)26-3/h4-11H,1-3H3,(H,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,4,3,5,17,21,18,20,15,2,6,16,19,7,9,11,22,14,8,13,10,12,23,24/E:(1,2)(5,6)(7,8)(9,10)(12,13)/rA:26nCCCCCCCNCOCONNCCCCCCCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9484 |
Area: | 586.079 |
Solvation: | -3.70355 |
Coulombic: | -64.4169 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 353.372 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.41 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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