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Chemical ID: 4221804
Chemical ID:
4221804
Name [?]:
methyl 4-[[(3,4-dimethylphenyl)carbamoylformyl]aminoiminomethyl]benzoate
SMILES [?]:
Cc1ccc(cc1C)NC(=O)C(=O)NN=Cc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C19H19N3O4/c1-12-4-9-16(10-13(12)2)21-17(23)18(24)22-20-11-14-5-7-15(8-6-14)19(25)26-3/h4-11H,1-3H3,(H,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,8,26,3,18,22,19,21,4,6,16,2,7,17,20,5,10,12,23,15,9,14,11,13,24,25/E:(5,6)(7,8)/rA:26nCCCCCCCCNCOCONNCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0029 |
Area: | 586.78 |
Solvation: | -3.66661 |
Coulombic: | -64.2616 |
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: | 3.83 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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