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Chemical ID: 4136091
Chemical ID:
4136091
Name [?]:
[3-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C23H20N2O4/c1-28-20-12-10-19(11-13-20)23(27)29-21-9-5-8-18(14-21)16-24-25-22(26)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,14,25,29,15,13,5,7,4,8,17,23,18,24,16,6,3,12,21,9,19,20,22,10,2,11/E:(3,4)(6,7)(10,11)(12,13)/rA:29nCOCCCCCCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0859 |
Area: | 641.531 |
Solvation: | -5.95234 |
Coulombic: | -46.0693 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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