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Chemical ID: 3965333
Chemical ID:
3965333
Name [?]:
5-amino-2H-isoquinolin-1-one
SMILES [?]:
c1cc2c(cc[nH]c2=O)c(c1)N
InChi [?]:
InChI=1/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,11,5,6,4,3,10,8,12,7,9/rA:12nCCCCCCNCOCCN/rB:s1;d2;s3;s4;d5;s6;s3s7;d8;d4;d1s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.9836 |
Area: | 307.676 |
Solvation: | -1.70829 |
Coulombic: | -38.026 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 160.173 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.74 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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