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Chemical ID: 5789714
Chemical ID:
5789714
Name [?]:
6-nitrochroman-4-one
SMILES [?]:
c1cc2c(cc1[N+](=O)[O-])C(=O)CCO2
InChi [?]:
InChI=1/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2
InChi Info:
AuxInfo=1/0/N:1,2,12,13,5,6,4,10,3,7,11,8,9,14/E:(12,13)/CRV:10.5/rA:14nCCCCCCN+OO-COCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s12;s3s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.624554 |
Area: | 343.452 |
Solvation: | -7.96175 |
Coulombic: | -24.8843 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 193.156 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.17 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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