ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6687701

CCCCCCCCCCCCCCCC(=O)OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl

Chemical ID:

6687701

Name [?]:

[2-(2,2-dichloroacetyl)amino-3-hydroxy-3-(4-nitrophenyl)-propyl] hexadecanoate

SMILES [?]:

CCCCCCCCCCCCCCCC(=O)OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl

InChi [?]:

InChI=1/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,23,27,24,26,19,22,25,20,16,21,35,33,36,37,32,28,17,31,34,29,30,18/E:(16,17)(18,19)(28,29)(35,36)/CRV:31.5/rA:37cCCCCCCCCCCCCCCCCOOCCCCCCCCCN+OO-ONCOCClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s21;s20;s32;d33;s33;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₂Cl₂N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	12.9582
Area:	915.115
Solvation:	-9.91965
Coulombic:	-73.5153

Bond Count [?]

All:	37
Single:	31
Double:	6
Rotors:	23
Chiral:	0
Rigid Segments:	15

Chemical Properties

Molecular Weight:	561.538
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	7.47
LogP (Chemaxon):	7.08

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