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Chemical ID: 6345583
Chemical ID:
6345583
Name [?]:
4-(1-adamantylamino)-4-oxo-but-2-enoic acid
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C14H19NO3/c16-12(1-2-13(17)18)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:14,15,1,3,5,9,7,10,2,6,4,12,16,8,11,13,17,18/E:(3,4,5)(6,7,8)(9,10,11)(17,18)/rA:18nCCCCCCCCCCNCOCCCOO/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;d12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82012 |
Area: | 399.097 |
Solvation: | -3.15731 |
Coulombic: | -46.8451 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.306 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.25 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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