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Chemical ID: 5575933
Chemical ID:
5575933
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CC3(c4ccccc4C=C3NC2=O)O
InChi [?]:
InChI=1/C17H13NO2/c19-16-13-7-3-1-6-12(13)10-17(20)14-8-4-2-5-11(14)9-15(17)18-16/h1-9,20H,10H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,13,6,3,10,15,7,14,5,4,9,16,18,8,17,19,20/rA:20cCCCCCCCCCCCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s16;s4s17;d18;s8;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.8611 |
Area: | 414.739 |
Solvation: | -2.50738 |
Coulombic: | -41.4588 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 263.291 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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