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Chemical ID: 7021238
Chemical ID:
7021238
Name [?]:
[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C25H24N2O7/c1-30-20-12-10-18(14-23(20)32-3)25(29)34-21-11-9-17(13-22(21)31-2)15-26-27-24(28)16-33-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,21,10,32,31,33,30,34,16,5,15,4,18,7,22,27,17,6,29,3,14,19,8,25,11,23,24,26,12,2,20,9,28,13/E:(5,6)(7,8)/rA:34nCOCCCCCCOCCOOCCCCCCOCCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O7 |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40698 |
Area: | 742.766 |
Solvation: | -11.1622 |
Coulombic: | -66.1858 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 464.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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