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Chemical ID: 6171980
Chemical ID:
6171980
Name [?]:
methyl 4-[(p-tolylcarbamoylformyl)aminoiminomethyl]benzoate
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(=O)NN=Cc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C18H17N3O4/c1-12-3-9-15(10-4-12)20-16(22)17(23)21-19-11-13-5-7-14(8-6-13)18(24)25-2/h3-11H,1-2H3,(H,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,3,7,17,21,18,20,4,6,15,2,16,19,5,9,11,22,14,8,13,10,12,23,24/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCNCOCONNCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.561 |
Area: | 568.482 |
Solvation: | -3.65107 |
Coulombic: | -64.4855 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 339.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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