Chemical ID: 5794932

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)C(=O)OC
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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