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Chemical ID: 6002123
Chemical ID:
6002123
Name [?]:
4-hexyl-N-isopentyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C24H35N3O3/c1-5-6-7-8-9-20-10-12-21(13-11-20)24(29)27(15-14-18(2)3)17-23(28)25-22-16-19(4)30-26-22/h10-13,16,18H,5-9,14-15,17H2,1-4H3,(H,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,19,20,30,2,3,4,5,6,8,12,9,11,17,16,26,21,18,27,7,10,25,22,13,24,29,15,23,14,28/E:(2,3)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCONCCCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s18;s18;s15;s21;d22;s22;s24;s25;d26;s27;d25s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H35N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9272 |
Area: | 708.623 |
Solvation: | -3.78835 |
Coulombic: | -44.2802 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 413.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.62 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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