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Chemical ID: 6702474
Chemical ID:
6702474
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)[O-]
InChi [?]:
InChI=1/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,14,17,4,10,9,15,18,7,8,20,16,19,21,22/E:(2,3)(6,7)(21,22)/rA:22cCCCCCCCCCCCCCCCNCCN+COO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s17;s7s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.021 |
Area: | 475.641 |
Solvation: | -30.912 |
Coulombic: | -24.5479 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.332 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.04 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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