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Chemical ID: 5663428

COc1cc(cc(c1O)OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)[O-]

Chemical ID:

5663428

Name [?]:

None

SMILES [?]:

COc1cc(cc(c1O)OC)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)[O-]

InChi [?]:

InChI=1/C20H20N2O5/c1-26-15-7-10(8-16(27-2)19(15)23)17-18-12(9-14(22-17)20(24)25)11-5-3-4-6-13(11)21-18/h3-8,14,17,21-23H,9H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,11,17,18,16,19,4,6,22,5,15,14,20,23,3,7,12,13,8,25,21,24,9,26,27,2,10/E:(1,2)(7,8)(15,16)(24,25)(26,27)/rA:27cCOCCCCCCOOCCCCCCCCCCNCCN+COO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;s12s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₂O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	2

ZAP Information [?]

Total:	-22.6514
Area:	560.976
Solvation:	-36.6758
Coulombic:	-50.2731

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.383
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.46
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