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Chemical ID: 7021625
Chemical ID:
7021625
Name [?]:
N-(1-butyl-5-methyl-2-oxo-indolin-3-ylidene)amino-3,4,5-trimethoxy-benzamide
SMILES [?]:
CCCCN1c2ccc(cc2C(=NNC(=O)c3cc(c(c(c3)OC)OC)OC)C1=O)C
InChi [?]:
InChI=1/C23H27N3O5/c1-6-7-10-26-17-9-8-14(2)11-16(17)20(23(26)28)24-25-22(27)15-12-18(29-3)21(31-5)19(13-15)30-4/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,31,24,28,26,2,3,8,7,4,10,22,18,9,17,11,6,21,19,12,20,15,29,13,14,5,16,30,23,27,25/E:(3,4)(12,13)(18,19)(29,30)/rA:31nCCCCNCCCCCCCNNCOCCCCCCOCOCOCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s19;s27;s5s12;d29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O5 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76072 |
Area: | 666.818 |
Solvation: | -6.90974 |
Coulombic: | -59.8359 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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