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Chemical ID: 4532216
Chemical ID:
4532216
Name [?]:
ethyl 4-[(2-hydroxy-1-naphthyl)methyleneaminocarbamoylformyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)C(=O)NN=Cc2c3ccccc3ccc2O
InChi [?]:
InChI=1/C22H19N3O5/c1-2-30-22(29)15-7-10-16(11-8-15)24-20(27)21(28)25-23-13-18-17-6-4-3-5-14(17)9-12-19(18)26/h3-13,26H,2H2,1H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,7,11,27,8,10,28,19,26,6,9,21,20,29,13,15,4,18,12,17,30,14,16,5,3/E:(7,8)(10,11)/rA:30nCCOCOCCCCCCNCOCONNCCCCCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;d15;s15;s17;w18;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;d20s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4452 |
Area: | 636.949 |
Solvation: | -4.47852 |
Coulombic: | -81.065 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.403 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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