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Chemical ID: 6433960
Chemical ID:
6433960
Name [?]:
methyl 3-nitrobenzoate
SMILES [?]:
COC(=O)c1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,10,5,9,3,11,4,12,13,2/E:(11,12)/CRV:9.5/rA:13nCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.52054 |
Area: | 349.225 |
Solvation: | -7.21009 |
Coulombic: | -30.8154 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 181.146 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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