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Chemical ID: 5909837

Cc1ccc(o1)CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5909837

Name [?]:

N-allyl-N-[[(4-fluorophenyl)methyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-3-nitro-benzamide

SMILES [?]:

Cc1ccc(o1)CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H24FN3O5/c1-3-13-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-12-7-18(2)34-23)15-19-8-10-21(26)11-9-19/h3-12,14H,1,13,15-17H2,2H3

InChi Info:

AuxInfo=1/0/N:23,1,22,28,27,29,3,11,15,12,14,4,21,31,9,7,19,2,10,26,13,30,5,17,24,16,20,8,32,18,25,33,34,6/E:(8,9)(10,11)(32,33)/CRV:29.5/rA:34nCCCCCOCNCCCCCCCFCOCNCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;d22;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄FN₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	6.3269
Area:	697.231
Solvation:	-11.1039
Coulombic:	-56.8829

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.474
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.78
LogP (Chemaxon):	3.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value