Chemical ID: 5770929

CC1(c2cccn2-c3ccccc3CO1)C(=O)O
Chemical ID:
5770929
Name [?]:
None
SMILES [?]:
CC1(c2cccn2-c3ccccc3CO1)C(=O)O
InChi [?]:
InChI=1/C14H13NO3/c1-14(13(16)17)12-7-4-8-15(12)11-6-3-2-5-10(11)9-18-14/h2-8H,9H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,10,5,12,9,4,6,14,13,8,3,16,2,7,17,18,15/E:(16,17)/rA:18cCCCCCCNCCCCCCCOCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s13;s2s14;s2;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13NO3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:6.93831
Area:380.976
Solvation:-2.58609
Coulombic:-44.4508
Bond Count [?]
All:20
Single:14
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:243.258
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.86
LogP (Chemaxon):1.89

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue