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Chemical ID: 6004923
Chemical ID:
6004923
Name [?]:
N-cyclopropyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(=O)Nc2cc(on2)C)C3CC3
InChi [?]:
InChI=1/C21H27N3O3/c1-3-4-5-6-16-7-9-17(10-8-16)21(26)24(18-11-12-18)14-20(25)22-19-13-15(2)27-23-19/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,4,5,7,11,8,10,26,27,20,15,21,6,9,25,19,16,12,18,23,14,17,13,22/E:(7,8)(9,10)(11,12)/rA:27nCCCCCCCCCCCCONCCONCCCONCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d19s22;s21;s14;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7423 |
Area: | 616.886 |
Solvation: | -3.67989 |
Coulombic: | -42.6929 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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