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Chemical ID: 5909661
Chemical ID:
5909661
Name [?]:
N-allyl-N-[(benzyl-(2-furylmethyl)carbamoyl)methyl]-4-chloro-3-nitro-benzamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C24H22ClN3O5/c1-2-12-26(24(30)19-10-11-21(25)22(14-19)28(31)32)17-23(29)27(16-20-9-6-13-33-20)15-18-7-4-3-5-8-18/h2-11,13-14H,1,12,15-17H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,19,11,15,18,25,26,3,20,29,9,16,5,10,24,17,27,28,6,22,33,4,8,30,7,23,31,32,21/E:(4,5)(7,8)(31,32)/CRV:28.5/rA:33nCCCNCCONCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.57412 |
Area: | 670.556 |
Solvation: | -10.1898 |
Coulombic: | -53.0652 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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