Chemical ID: 6345583

C1C2CC3CC1CC(C2)(C3)NC(=O)C=CC(=O)O
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

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