ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6588347

COc1ccc(cc1)c2csc(n2)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])OC

Chemical ID:

6588347

Name [?]:

[4-(4-methoxyphenyl)thiazol-2-yl]carbamoylmethyl 4-methoxy-3-nitro-benzoate

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])OC

InChi [?]:

InChI=1/C20H17N3O7S/c1-28-14-6-3-12(4-7-14)15-11-31-20(21-15)22-18(24)10-30-19(25)13-5-8-17(29-2)16(9-13)23(26)27/h3-9,11H,10H2,1-2H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,31,5,7,22,4,8,23,26,17,10,6,21,3,9,25,24,15,19,12,13,14,27,16,20,28,29,2,30,18,11/E:(3,4)(6,7)(26,27)/CRV:23.5/rA:31nCOCCCCCCCCSCNNCOCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₇S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	3.23699
Area:	678.61
Solvation:	-13.7283
Coulombic:	-68.6018

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	443.431
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.13
LogP (Chemaxon):	3.47

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