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Chemical ID: 5404194
Chemical ID:
5404194
Name [?]:
(3-cyanophenyl)carbamoylmethyl 4-acetamidobenzoate
SMILES [?]:
CC(=O)Nc1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2)C#N
InChi [?]:
InChI=1/C18H15N3O4/c1-12(22)20-15-7-5-14(6-8-15)18(24)25-11-17(23)21-16-4-2-3-13(9-16)10-19/h2-9H,11H2,1H3,(H,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,7,9,6,10,23,24,14,2,22,8,5,18,15,11,25,4,17,3,16,12,13/E:(5,6)(7,8)/rA:25nCCONCCCCCCCOOCCONCCCCCCCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68414 |
Area: | 580.999 |
Solvation: | -4.84083 |
Coulombic: | -62.5416 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.33 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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