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Chemical ID: 7000311
Chemical ID:
7000311
Name [?]:
[3-(4-pyridylcarbonylaminoiminomethyl)phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)c3ccncc3
InChi [?]:
InChI=1/C20H15N3O3/c24-19(16-9-11-21-12-10-16)23-22-14-15-5-4-8-18(13-15)26-20(25)17-6-2-1-3-7-17/h1-14H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,22,26,23,25,15,16,14,21,4,10,19,7,24,17,18,20,8,9/E:(2,3)(6,7)(9,10)(11,12)/rA:26nCCCCCCCOOCCCCCCCNNCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O3 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2846 |
Area: | 593.865 |
Solvation: | -4.56202 |
Coulombic: | -44.4871 |
Bond Count [?]
All: | 28 |
Single: | 16 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 345.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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