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Chemical ID: 6006855
Chemical ID:
6006855
Name [?]:
N-(cyclopropylmethyl)-4-fluoro-N-[(4-methoxyphenyl)carbamoylmethylcarbamoylmethyl]benzamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CNC(=O)CN(CC2CC2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C22H24FN3O4/c1-30-19-10-8-18(9-11-19)25-20(27)12-24-21(28)14-26(13-15-2-3-15)22(29)16-4-6-17(23)7-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,21,25,29,26,28,5,7,4,8,12,18,16,19,24,27,6,3,10,14,22,30,13,9,17,11,15,23,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCNCOCNCOCNCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s19s20;s17;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84227 |
Area: | 650.993 |
Solvation: | -6.43255 |
Coulombic: | -68.9569 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 413.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.29 |
LogP (Chemaxon): | 1.79 |
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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