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Chemical ID: 6014897
Chemical ID:
6014897
Name [?]:
N-[[(4-fluorophenyl)methyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-N-isobutyl-4-nitro-benzamide
SMILES [?]:
Cc1ccc(o1)CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H28FN3O5/c1-18(2)14-29(26(32)21-7-11-23(12-8-21)30(33)34)17-25(31)28(16-24-13-4-19(3)35-24)15-20-5-9-22(27)10-6-20/h4-13,18H,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,3,11,15,28,32,12,14,29,31,4,21,9,7,19,22,2,10,27,13,30,5,17,25,16,8,20,33,18,26,34,35,6/E:(1,2)(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:30.5/rA:35nCCCCCOCNCCCCCCCFCOCNCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28FN3O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.99447 |
Area: | 718.44 |
Solvation: | -10.9665 |
Coulombic: | -56.4302 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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