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Chemical ID: 6174307
Chemical ID:
6174307
Name [?]:
methyl 4-[[(2-ethylphenyl)carbamoylformyl]aminoiminomethyl]benzoate
SMILES [?]:
CCc1ccccc1NC(=O)C(=O)NN=Cc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C19H19N3O4/c1-3-14-6-4-5-7-16(14)21-17(23)18(24)22-20-12-13-8-10-15(11-9-13)19(25)26-2/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,2,5,6,4,7,18,22,19,21,16,17,3,20,8,10,12,23,15,9,14,11,13,24,25/E:(8,9)(10,11)/rA:26nCCCCCCCCNCOCONNCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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: | 11.144 |
Area: | 588.642 |
Solvation: | -3.57204 |
Coulombic: | -65.0172 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 353.372 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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