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Chemical ID: 7967989
Chemical ID:
7967989
Name [?]:
4-chloro-1H-indole-3-carbaldehyde
SMILES [?]:
c1cc2c(c(c1)Cl)c(c[nH]2)C=O
InChi [?]:
InChI=1/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
InChi Info:
AuxInfo=1/0/N:1,6,2,9,11,8,5,3,4,7,10,12/rA:12nCCCCCCClCCNCO/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s8;d11;/rC:-.0167,1.3825,.0096;1.1592,2.1011,.0023;2.3806,1.4352,-.0129;2.3981,.0319,-.0206;1.203,-.6828,-.013;.0021,-.0041,.002;1.2243,-2.4186,-.0219;3.8231,-.3534,-.0362;4.5394,.8244,-.0367;3.6905,1.87,-.0231;4.349,-1.6694,-.0478;5.5505,-1.8429,-.0603;
Chemical Details
Atom Count
Formula: | C15H12O3 |
All Atoms: | 18 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28879 |
Area: | 324.736 |
Solvation: | -1.82961 |
Coulombic: | -18.9511 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 179.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.41 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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