Chemical ID: 6651916

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCCO3
Chemical ID:
6651916
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyleneaminocarbamoylmethyl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C21H23N3O7/c1-27-17-9-14(10-18(28-2)20(17)29-3)21(26)22-12-19(25)24-23-11-13-4-5-15-16(8-13)31-7-6-30-15/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,10,23,24,30,29,27,4,6,21,16,22,5,25,26,3,7,17,8,13,15,20,19,18,14,2,11,9,31,28/E:(1,2)(9,10)(17,18)(27,28)/rA:31nCOCCCCCCOCOCCONCCONNCCCCCCCOCCO/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;s26;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O7
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:6.42021
Area:660.191
Solvation:-10.0846
Coulombic:-75.862
Bond Count [?]
All:33
Single:24
Double:9
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:429.423
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:2.13
LogP (Chemaxon):0.73

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Descriptor Annotations

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