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Chemical ID: 6420492
Chemical ID:
6420492
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)cc3c(n2)C(NC3)CC(=O)O
InChi [?]:
InChI=1/C13H12N2O2/c16-12(17)6-11-13-9(7-14-11)5-8-3-1-2-4-10(8)15-13/h1-5,11,14H,6-7H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,14,13,5,8,4,11,15,9,12,10,16,17/E:(16,17)/rA:17cCCCCCCCCCNCNCCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s8s12;s11;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.51948 |
Area: | 396.897 |
Solvation: | -2.40295 |
Coulombic: | -40.4496 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 228.247 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.06 |
LogP (Chemaxon): | -0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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