Chemical ID: 4676957

COC(=O)COc1ccc(cc1)C(=O)Cn2c3ccccc3n(c2=N)CC=C
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

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