ChemDB: Chemical Search
Download
Chemical ID: 5912020
Chemical ID:
5912020
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-furylmethyl)carbamoyl)methyl]-N-cyclopropyl-4-methyl-3-nitro-benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4ccco4)C5CC5
InChi [?]:
InChI=1/C26H25N3O7/c1-17-4-6-19(12-22(17)29(32)33)26(31)28(20-7-8-20)15-25(30)27(14-21-3-2-10-34-21)13-18-5-9-23-24(11-18)36-16-35-23/h2-6,9-12,20H,7-8,13-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,3,20,4,35,36,21,32,24,6,18,28,14,26,2,19,5,34,29,7,22,23,15,11,17,13,8,16,12,9,10,33,27,25/E:(7,8)(32,33)/CRV:29.5/rA:36nCCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s13;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.16434 |
Area: | 670.722 |
Solvation: | -10.6037 |
Coulombic: | -68.5573 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|