ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6742350

COc1cc(cc(c1OC)OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)[O-]

Chemical ID:

6742350

Name [?]:

None

SMILES [?]:

COc1cc(cc(c1OC)OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)[O-]

InChi [?]:

InChI=1/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,12,10,18,19,17,20,4,6,23,5,16,15,21,24,3,7,13,14,8,26,22,25,27,28,2,11,9/E:(1,2)(8,9)(16,17)(24,25)(26,27)/rA:28cCOCCCCCCOCOCCCCCCCCCCNCCN+COO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;s13s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₅
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.0244
Area:	579.966
Solvation:	-37.5235
Coulombic:	-40.9457

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.41
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.38
LogP (Chemaxon):	0.33

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value