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Chemical ID: 5916366
Chemical ID:
5916366
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methyl-3-nitro-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C26H29N3O4S/c1-4-14-27(26(31)22-12-10-19(2)24(15-22)29(32)33)18-25(30)28(16-21-8-6-5-7-9-21)17-23-13-11-20(3)34-23/h5-13,15H,4,14,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,22,2,13,12,14,11,15,27,19,26,18,3,30,9,16,5,28,20,10,25,17,29,6,23,4,8,31,7,24,32,33,21/E:(6,7)(8,9)(32,33)/CRV:29.5/rA:34nCCCNCCONCCCCCCCCCCCCSCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s20;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22302 |
Area: | 689.91 |
Solvation: | -9.02474 |
Coulombic: | -47.4815 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 479.592 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.56 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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