Chemical ID: 7131879

COc1cccc(c1OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)OC
Chemical ID:
7131879
Name [?]:
None
SMILES [?]:
COc1cccc(c1OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)OC
InChi [?]:
InChI=1/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,27,16,17,5,15,6,18,4,21,14,7,13,19,22,3,11,12,8,24,20,23,25,2,9,26/rA:27cCOCCCCCCOCCCCCCCCCCNCCN+COOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;s11s22;s22;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N2O4+
All Atoms:50
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:-21.7782
Area:568.496
Solvation:-35.9906
Coulombic:-5.67181
Bond Count [?]
All:30
Single:22
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:367.418
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.4
LogP (Chemaxon):2.83

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