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Chemical ID: 4662625
Chemical ID:
4662625
Name [?]:
4-chloro-3-nitro-benzaldehyde
SMILES [?]:
c1cc(c(cc1C=O)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChi Info:
AuxInfo=1/0/N:1,2,5,7,6,3,4,12,9,8,10,11/E:(11,12)/CRV:9.5/rA:12nCCCCCCCON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s4;d9;s9;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4ClNO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.188928 |
Area: | 331.417 |
Solvation: | -8.47436 |
Coulombic: | -16.6985 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 185.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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