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Chemical ID: 6930601
Chemical ID:
6930601
Name [?]:
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitro-phenyl)-methanone
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)N2CC(OC(C2)C)C
InChi [?]:
InChI=1/C14H18N2O4/c1-9-7-15(8-10(2)20-9)14(17)12-5-4-6-13(11(12)3)16(18)19/h4-6,9-10H,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:19,20,1,5,4,6,18,14,17,15,2,3,7,11,13,8,12,9,10,16/E:(1,2)(7,8)(9,10)(18,19)/CRV:16.5/rA:20cCCCCCCCN+OO-CONCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;s14;s15;s16;s13s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2O4 |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 3.3486 |
Area: | 456.055 |
Solvation: | -8.05277 |
Coulombic: | -37.013 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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