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Chemical ID: 5514309

c1cc(c(cc1NC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])F

Chemical ID:

5514309

Name [?]:

N-[(4-fluoro-3-nitro-phenyl)carbamoylmethyl]adamantane-1-carboxamide

SMILES [?]:

c1cc(c(cc1NC(=O)CNC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])F

InChi [?]:

InChI=1/C19H22FN3O4/c20-15-2-1-14(6-16(15)23(26)27)22-17(24)10-21-18(25)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,25)(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,17,20,22,5,19,15,23,10,18,16,21,6,3,4,8,12,14,27,11,7,24,9,13,25,26/E:(3,4,5)(7,8,9)(11,12,13)(26,27)/CRV:23.5/rA:27nCCCCCCNCOCNCOCCCCCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;d24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂FN₃O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.92734
Area:	554.9
Solvation:	-9.94516
Coulombic:	-55.028

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	375.394
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.34
LogP (Chemaxon):	2.91

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