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Chemical ID: 5230701
Chemical ID:
5230701
Name [?]:
1-(4-aminophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILES [?]:
c1ccc2c(c1)CC(=O)NC2c3ccc(cc3)N
InChi [?]:
InChI=1/C15H14N2O/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9,16H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,17,14,16,7,12,5,15,4,8,11,18,10,9/E:(5,6)(7,8)/rA:18cCCCCCCCCONCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05693 |
Area: | 410.965 |
Solvation: | -2.2172 |
Coulombic: | -39.0431 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 238.285 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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