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Chemical ID: 5428839
Chemical ID:
5428839
Name [?]:
2-naphthylcarbamoylmethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
c1ccc2cc(ccc2c1)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4
InChi [?]:
InChI=1/C23H21N3O6/c27-22(24-19-7-5-16-3-1-2-4-17(16)13-19)15-32-23(28)18-6-8-20(21(14-18)26(29)30)25-9-11-31-12-10-25/h1-8,13-14H,9-12,15H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,10,3,8,19,7,20,28,32,29,31,5,23,14,9,4,18,6,21,22,12,16,11,27,24,13,17,25,26,30,15/E:(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCCCCNCOCOCOCCCCCCN+OO-NCCOCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.0006 |
Area: | 662.082 |
Solvation: | -11.5515 |
Coulombic: | -65.3547 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.55 |
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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