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Chemical ID: 6023126
Chemical ID:
6023126
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(3-methoxypropyl)hexanamide
SMILES [?]:
CCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
InChi [?]:
InChI=1/C25H34N2O5S/c1-3-4-5-9-24(28)26(12-7-13-30-2)18-25(29)27(17-21-8-6-14-33-21)16-20-10-11-22-23(15-20)32-19-31-22/h6,8,10-11,14-15H,3-5,7,9,12-13,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,3,4,31,10,30,5,20,21,9,11,32,24,18,28,14,26,19,29,22,23,6,15,8,17,7,16,12,27,25,33/rA:33nCCCCCCONCCCOCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;s8;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8463 |
Area: | 753.315 |
Solvation: | -6.98655 |
Coulombic: | -57.4896 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 474.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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