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Chemical ID: 5794932
Chemical ID:
5794932
Name [?]:
methyl 4-[[2-(3,4,5-trimethoxybenzoyl)aminoacetyl]aminoiminomethyl]benzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C21H23N3O7/c1-28-16-9-15(10-17(29-2)19(16)30-3)20(26)22-12-18(25)24-23-11-13-5-7-14(8-6-13)21(27)31-4/h5-11H,12H2,1-4H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,10,31,23,27,24,26,4,6,21,16,22,25,5,3,7,17,8,13,28,15,20,19,18,14,29,2,11,9,30/E:(1,2)(5,6)(7,8)(9,10)(16,17)(28,29)/rA:31nCOCCCCCCOCOCCONCCONNCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76104 |
Area: | 683.118 |
Solvation: | -9.3169 |
Coulombic: | -80.0397 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 429.423 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.45 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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