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Chemical ID: 7469798

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

7469798

Name [?]:

3-phenylpropyl 5-[(3-nitrobenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H24N4O6S/c27-19(12-5-13-20(28)32-14-6-9-16-7-2-1-3-8-16)23-22(33)25-24-21(29)17-10-4-11-18(15-17)26(30)31/h1-4,7-8,10-11,15H,5-6,9,12-14H2,(H,24,29)(H2,23,25,27,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,14,8,3,5,7,26,28,15,13,9,30,4,25,29,16,11,23,19,18,22,21,31,17,12,24,32,33,10,20/E:(2,3)(7,8)(30,31)/CRV:26.5/rA:33nCCCCCCCCCOCOCCCCONCSNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₆S
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.59345
Area:	776.198
Solvation:	-11.8115
Coulombic:	-75.7514

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	472.515
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	3.48
LogP (Chemaxon):	3.38

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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