ChemDB: Chemical Search
Download
Chemical ID: 7284721
Chemical ID:
7284721
Name [?]:
N-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonyl-aniline
SMILES [?]:
CN(CC1COc2ccccc2O1)c3ccc(cc3[N+](=O)[O-])S(=O)(=O)N4CCCC4
InChi [?]:
InChI=1/C20H23N3O6S/c1-21(13-15-14-28-19-6-2-3-7-20(19)29-15)17-9-8-16(12-18(17)23(24)25)30(26,27)22-10-4-5-11-22/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,28,29,8,11,16,15,27,30,18,3,5,4,17,14,19,7,12,2,26,20,21,22,24,25,6,13,23/E:(4,5)(10,11)(24,25)(26,27)/CRV:23.5,30.6/rA:30cCNCCCOCCCCCCOCCCCCCN+OO-SOONCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s2;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;d23;d23;s23;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O6S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 3.20054 |
Area: | 619.257 |
Solvation: | -12.2809 |
Coulombic: | -37.6575 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.97 |
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 |
---|