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Chemical ID: 6581979
Chemical ID:
6581979
Name [?]:
(4-methoxycarbonylphenyl)carbamoylmethyl 3-nitro-4-pyrrolidin-1-yl-benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
InChi [?]:
InChI=1/C21H21N3O7/c1-30-20(26)14-4-7-16(8-5-14)22-19(25)13-31-21(27)15-6-9-17(18(12-15)24(28)29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,29,30,6,10,19,7,9,20,28,31,23,14,5,18,8,21,22,12,3,16,11,27,24,13,4,17,25,26,2,15/E:(2,3)(4,5)(7,8)(10,11)(28,29)/CRV:24.5/rA:31nCOCOCCCCCCNCOCOCOCCCCCCN+OO-NCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.35801 |
Area: | 668.934 |
Solvation: | -11.3653 |
Coulombic: | -75.345 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 427.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.77 |
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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