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Chemical ID: 5383351
Chemical ID:
5383351
Name [?]:
(2,6-diisopropylphenyl)carbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
CC(C)c1cccc(c1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)C(C)C
InChi [?]:
InChI=1/C21H25N3O5/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-19(25)11-29-21(26)14-8-9-17(22)18(10-14)24(27)28/h5-10,12-13H,11,22H2,1-4H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,28,29,6,5,7,18,19,22,13,2,27,17,4,8,20,21,11,9,15,26,10,23,12,16,24,25,14/E:(1,2,3,4)(6,7)(12,13)(15,16)(27,28)/CRV:24.5/rA:29nCCCCCCCCCNCOCOCOCCCCCCN+OO-NCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s8;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20451 |
Area: | 635.782 |
Solvation: | -8.69003 |
Coulombic: | -69.7099 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 399.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.58 |
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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