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Chemical ID: 6651916
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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