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Chemical ID: 6519641
Chemical ID:
6519641
Name [?]:
4-morpholino-3,6-dinitro-chromen-2-one
SMILES [?]:
c1cc2c(cc1[N+](=O)[O-])c(c(c(=O)o2)[N+](=O)[O-])N3CCOCC3
InChi [?]:
InChI=1/C13H11N3O7/c17-13-12(16(20)21)11(14-3-5-22-6-4-14)9-7-8(15(18)19)1-2-10(9)23-13/h1-2,7H,3-6H2
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,5,6,4,3,10,11,12,18,7,15,13,8,9,16,17,21,14/E:(3,4)(5,6)(18,19)(20,21)/CRV:15.5,16.5/rA:23nCCCCCCN+OO-CCCOON+OO-NCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s11;d12;s3s12;s11;d15;s15;s10;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O7 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.25247 |
Area: | 463.982 |
Solvation: | -15.852 |
Coulombic: | -53.6508 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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