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Chemical ID: 7298823
Chemical ID:
7298823
Name [?]:
3-[(4-bromophenyl)methylene]-1-methyl-indolin-2-one
SMILES [?]:
CN1c2ccccc2C(=Cc3ccc(cc3)Br)C1=O
InChi [?]:
InChI=1/C16H12BrNO/c1-18-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(17)9-7-11/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,12,16,13,15,10,11,14,8,9,3,18,17,2,19/E:(6,7)(8,9)/rA:19nCNCCCCCCCCCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s2s9;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrNO |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25206 |
Area: | 440.729 |
Solvation: | -1.76617 |
Coulombic: | -19.491 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.177 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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