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Chemical ID: 6595090
Chemical ID:
6595090
Name [?]:
(2-cyanoethyl-phenyl-carbamoyl)methyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)c2ccccc2
InChi [?]:
InChI=1/C20H20N4O5/c1-2-22-17-10-9-15(13-18(17)24(27)28)20(26)29-14-19(25)23(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13,22H,2,6,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,26,28,21,25,29,6,5,22,20,8,16,7,24,4,9,17,13,23,3,19,10,18,14,11,12,15/E:(4,5)(7,8)(27,28)/CRV:24.5/rA:29nCCNCCCCCCN+OO-COOCCONCCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;s21;t22;s19;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.78895 |
Area: | 663.488 |
Solvation: | -9.79825 |
Coulombic: | -61.7136 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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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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