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Chemical ID: 4384390

Cc1c(c(=O)n(n1C)c2ccccc2)Nc3cc(c4c(c3[N+](=O)[O-])non4)N5CCCCCC5

Chemical ID:

4384390

Name [?]:

4-[(2-azepan-1-yl-5-nitro-8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-4-yl)amino]-1,5-dimethyl-2-phenyl-pyrazol-3-one

SMILES [?]:

Cc1c(c(=O)n(n1C)c2ccccc2)Nc3cc(c4c(c3[N+](=O)[O-])non4)N5CCCCCC5

InChi [?]:

InChI=1/C23H25N7O4/c1-15-19(23(31)29(27(15)2)16-10-6-5-7-11-16)24-17-14-18(28-12-8-3-4-9-13-28)20-21(26-34-25-20)22(17)30(32)33/h5-7,10-11,14,24H,3-4,8-9,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,31,32,12,11,13,30,33,10,14,29,34,17,2,9,16,18,3,19,20,21,4,15,27,25,7,28,6,22,5,23,24,26/E:(3,4)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:30.5/rA:34cCCCCONNCCCCCCCNCCCCCCN+OO-NONNCCCCCC/rB:s1;d2;s3;d4;s4;s2s6;s7;s6;s9;d10;s11;d12;d9s13;s3;s15;s16;d17;s18;s19;d16s20;s21;d22;s22;d20;s25;d19s26;s18;s28;s29;s30;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₇O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.66638
Area:	668.102
Solvation:	-9.03616
Coulombic:	-49.4204

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	463.489
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.44
LogP (Chemaxon):	4.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value