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Chemical ID: 4676957
Chemical ID:
4676957
Name [?]:
methyl 2-[4-[2-(3-allyl-2-imino-benzoimidazol-1-yl)acetyl]phenoxy]acetate
SMILES [?]:
COC(=O)COc1ccc(cc1)C(=O)Cn2c3ccccc3n(c2=N)CC=C
InChi [?]:
InChI=1/C21H21N3O4/c1-3-12-23-17-6-4-5-7-18(17)24(21(23)22)13-19(25)15-8-10-16(11-9-15)28-14-20(26)27-2/h3-11,22H,1,12-14H2,2H3
InChi Info:
AuxInfo=1/0/N:28,1,27,20,19,21,18,9,11,8,12,26,15,5,10,7,22,17,13,3,24,25,23,16,14,4,2,6/E:(8,9)(10,11)/rA:28nCOCOCOCCCCCCCOCNCCCCCCNCNCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;w24;s23;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2195 |
Area: | 622.583 |
Solvation: | -6.34508 |
Coulombic: | -60.5334 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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