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Chemical ID: 4676965
Chemical ID:
4676965
Name [?]:
methyl 2-[4-[2-[2-imino-3-[2-(1-piperidyl)ethyl]benzoimidazol-1-yl]acetyl]phenoxy]acetate
SMILES [?]:
COC(=O)COc1ccc(cc1)C(=O)Cn2c3ccccc3n(c2=N)CCN4CCCCC4
InChi [?]:
InChI=1/C25H30N4O4/c1-32-24(31)18-33-20-11-9-19(10-12-20)23(30)17-29-22-8-4-3-7-21(22)28(25(29)26)16-15-27-13-5-2-6-14-27/h3-4,7-12,26H,2,5-6,13-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,20,19,30,32,21,18,9,11,8,12,29,33,27,26,15,5,10,7,22,17,13,3,24,25,28,23,16,14,4,2,6/E:(5,6)(9,10)(11,12)(13,14)/rA:33nCOCOCOCCCCCCCOCNCCCCCCNCNCCNCCCCC/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;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9967 |
Area: | 716.36 |
Solvation: | -6.91227 |
Coulombic: | -63.8897 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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